RMG Output

Species (546)


IndexThermo
H298 (kcal/mol), S298 (cal/mol*K), Cp (cal/mol*K)		StructureLabelSMILESMW
(g/mol)
24.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 49.02 7.02 7.43 8.35 8.73
Thermo library: primaryThermoLibrary
 O2(24) O2(24) [O][O] 32.00
25.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
59.57 38.49 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 O(25) O(25) [O] 16.00
26.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
8.86 43.96 6.95 6.95 7.24 7.72
Thermo library: primaryThermoLibrary
 OH(26) OH(26) [OH] 17.01
27.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 37.01 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 Ar(27) Ar(27) [Ar] 39.35
28.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.00 30.15 4.97 4.97 4.97 4.97
Thermo library: primaryThermoLibrary
 He(28) He(28) [He] 4.00
29.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.85 54.68 8.38 9.36 11.30 12.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 HO2(29) HO2(29) [O]O 33.01
30.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.58 55.93 9.91 11.66 14.67 16.27
Thermo library: thermo_DFT_CCSDTF12_BAC
 H2O2(30) H2O2(30) OO 34.01
32.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.68 63.72 10.62 13.06 20.96 23.48
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) + radical(OCOJ)
 CH2O2(32) CH2O2(32) [O]C[O] 46.03
33.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.36 61.15 11.42 13.84 17.19 18.48
Thermo library: thermo_DFT_CCSDTF12_BAC
 CHO2(33) CHO2(33) [O]C=O 45.02
34.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.80 60.25 11.24 13.94 16.88 17.95
Thermo library: thermo_DFT_CCSDTF12_BAC
 HOCO(34) HOCO(34) O=[C]O 45.02
35.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.54 45.20 8.09 8.63 10.51 11.83
Thermo library: primaryThermoLibrary
 CH2(S)(35) CH2(S)(35) [CH2] 14.03
36.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.15 46.48 9.32 10.82 14.03 16.19
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3(36) CH3(36) [CH3] 15.03
37.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.86 54.47 9.91 13.18 19.00 21.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH3O(37) CH3O(37) C[O] 31.03
38.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.84 58.18 11.47 14.24 18.67 20.93
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH2OH(38) CH2OH(38) [CH2]O 31.03
40.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.57 73.43 17.83 24.58 33.44 37.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3)
 C2H4O2(40) C2H4O2(40) [CH2]OC[O] 60.05
41.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
0.97 76.85 20.66 25.96 32.08 35.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(CsJOCH3)
 C2H4O2(41) C2H4O2(41) [CH2]O[CH]O 60.05
42.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.26 70.12 17.12 22.82 30.65 33.22
Thermo library: DFT_QCI_thermo
 C2H3O2(42) C2H3O2(42) [CH2]OC=O 59.04
43.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-37.62 70.50 15.21 20.16 28.37 31.69
Thermo library: DFT_QCI_thermo
 CH3OCO(43) CH3OCO(43) CO[C]=O 59.04
45.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.56 64.47 13.23 18.08 24.00 26.87
Thermo library: DFT_QCI_thermo
 HOCH2O(45) HOCH2O(45) [O]CO 47.03
46.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.62 29.54 12.97 18.28 25.32 28.79
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CsJOOH).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 CH3O2X(46) CH3O2X(46) OOC[Pt] 47.03
47.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 34.21 16.09 20.00 26.26 28.76
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 CH3O2X(47) CH3O2X(47) OC(O)[Pt] 47.03
52.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-96.43 26.40 11.59 16.86 23.03 25.42
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111((CR2NR)*)
Binding energy corrected by LSR ()
 CH2O2X(52) CH2O2X(52) O=CO.[Pt] 46.03
54.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.65 23.08 16.44 24.76 36.52 41.21
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(54) SX(54) COC([Pt])O[Pt] 60.05
55.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.97 29.02 17.97 24.99 34.04 37.09
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C)
 SX(55) SX(55) O=COC[Pt] 59.04
56.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.35 37.77 14.80 21.51 31.44 35.46
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C)
 SX(56) SX(56) COC(=O)[Pt] 59.04
57.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.75 40.17 16.78 23.70 34.97 39.28
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111((CR3OR)*) Binding energy
corrected by LSR ()
 SX(57) SX(57) COC=O.[Pt] 60.05
60.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-57.95 14.33 12.29 16.82 20.47 21.87
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+0.50O)
 HOCOX(60) HOCOX(60) OC(=[Pt])O[Pt] 45.02
61.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
23.96 4.74 6.82 10.01 13.57 15.32
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50C)
 CH2X(61) CH2X(61) C=[Pt] 14.03
62.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.03 66.94 16.50 18.62 23.18 24.97
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCJO)
 CH3O2(62) CH3O2(62) O[CH]O 47.03
63.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.81 73.60 20.95 27.45 35.59 39.91
Thermo library: DFT_QCI_thermo
 C2H5O2(63) C2H5O2(63) CO[CH]O 61.06
64.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.16 74.16 17.39 24.59 35.59 40.71
Thermo library: DFT_QCI_thermo
 C2H5O2(64) C2H5O2(64) COC[O] 61.06
65.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-112.33 77.23 16.66 21.77 28.88 31.07
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH)
 C2H2O3(65) C2H2O3(65) O=COC=O 74.04
66.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(66) C2H2O3(66) [C-]=[O+]OC=O 74.04
67.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 78.56 18.46 23.10 31.32 33.42
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH)
 C2H2O3(67) C2H2O3(67) O=CO[C-]=[OH+] 74.04
68.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.04 68.75 17.61 25.51 33.91 37.24
Thermo library: DFT_QCI_thermo
 C2H4O2(68) C2H4O2(68) O=CCO 60.05
69.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.27 82.88 21.49 30.67 43.70 48.26
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH)
 C3H4O3(69) C3H4O3(69) O=CCOC=O 88.06
70.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.75 82.24 20.55 24.21 28.04 27.69
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
+ radical(C=OC=OOJ) + radical(C=OC=OOJ)
 C2O4(70) C2O4(70) [O]C(=O)C([O])=O 88.02
71.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.26 83.35 19.75 23.60 26.48 27.19
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH) + radical(OC=OOJ) +
radical((O)CJOC)
 C2O4(71) C2O4(71) [O]C(=O)O[C]=O 88.02
72.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.42 75.46 20.72 29.77 35.34 36.45
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
+ radical((O)CJOC)
 C2O4(72) C2O4(72) O=[C]OO[C]=O 88.02
73.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.93 78.00 16.73 21.91 30.72 34.34
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ)
 C2H2O3(73) C2H2O3(73) [O]CC([O])=O 74.04
74.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.77 75.17 18.46 24.55 30.93 33.04
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(CsJOC(O))
 C2H2O3(74) C2H2O3(74) [CH2]OC([O])=O 74.04
75.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.42 73.96 17.92 24.55 32.63 35.28
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC)
 C2H2O3(75) C2H2O3(75) [O]CO[C]=O 74.04
76.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.87 73.65 20.04 27.78 35.27 37.70
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) + radical((O)CJOC)
 C2H2O3(76) C2H2O3(76) [CH2]OO[C]=O 74.04
77.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.68 89.72 20.23 25.71 35.02 38.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) + radical(C=OCOJ)
+ radical(CCOJ)
 C2H2O4(77) C2H2O4(77) [O]C(=O)C([O])O 90.03
78.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.22 84.19 22.80 29.30 35.49 37.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs) + radical(OC=OOJ) +
radical(OCJO)
 C2H2O4(78) C2H2O4(78) [O]C(=O)O[CH]O 90.03
79.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.00 88.95 20.28 24.15 34.87 37.51
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC)
 C2H2O4(79) C2H2O4(79) [O]C(O)O[C]=O 90.03
80.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-42.22 84.11 25.70 33.65 40.00 41.56
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC)
 C2H2O4(80) C2H2O4(80) O=[C]OO[CH]O 90.03
81.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-147.68 77.51 19.62 31.37 41.81 44.55
Thermo group additivity estimation: group(O2s-O2s(Cds-O2d)) +
group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C2H2O4(81) C2H2O4(81) O=COOC=O 90.03
82.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.45 84.33 21.27 28.20 34.77 36.33
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + group(Cds-OdOsH)
 C2H2O4(82) C2H2O4(82) O=COC(=O)O 90.03
83.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.66 74.80 20.07 30.00 38.88 42.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH)
 C2H4O3(83) C2H4O3(83) O=COCO 76.05
84.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.76 77.84 20.39 27.90 37.99 42.20
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
 C2H4O3(84) C2H4O3(84) O=C(O)CO 76.05
85.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-166.23 84.04 24.39 37.41 50.66 55.32
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cds-OdOsH) + group(Cds-OdOsH)
 C3H4O4(85) C3H4O4(85) O=COCOC=O 104.06
86.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.32 88.46 24.72 35.31 49.86 54.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-
OdOsH)
 C3H4O4(86) C3H4O4(86) O=COCC(=O)O 104.06
87.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.01 97.19 24.67 33.42 47.49 52.78
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsOs)
+ radical(C=OCOJ) + radical(CCOJ)
 C3H4O4(87) C3H4O4(87) COC([O])C([O])=O 104.06
88.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-77.56 91.66 27.67 36.88 47.90 52.32
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(OC=OOJ) + radical(OCJO)
 C3H4O4(88) C3H4O4(88) CO[CH]OC([O])=O 104.06
89.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.34 96.42 25.20 31.63 47.37 52.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC)
 C3H4O4(89) C3H4O4(89) COC([O])O[C]=O 104.06
90.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.55 91.58 30.55 41.23 52.42 56.11
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
+ radical(OCJO) + radical((O)CJOC)
 C3H4O4(90) C3H4O4(90) CO[CH]OO[C]=O 104.06
91.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-127.60 31.49 14.47 19.72 24.61 26.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) + radical(OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O)
 CHO3X(91) CHO3X(91) O=C(O)O[Pt] 61.02
92.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.67 33.49 17.48 21.76 25.32 27.13
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 CHO3X(92) CHO3X(92) O=C([Pt])OO 61.02
93.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-88.35 41.50 18.45 23.69 29.60 30.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 C2HO3X(93) C2HO3X(93) O=CC(=O)O[Pt] 73.03
94.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 44.85 16.79 22.32 28.72 30.77
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 C2HO3X(94) C2HO3X(94) O=COC(=O)[Pt] 73.03
95.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.82 50.49 20.35 26.52 32.47 34.08
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O)
 C2HO4X(95) C2HO4X(95) O=COC(=O)O[Pt] 89.03
96.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-130.29 43.75 19.77 31.92 41.68 44.26
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C)
 C2HO4X(96) C2HO4X(96) O=COOC(=O)[Pt] 89.03
97.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-149.68 47.28 22.36 28.89 35.63 36.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by
LSR (0.50O)
 C2HO4X(97) C2HO4X(97) O=C(O)C(=O)O[Pt] 89.03
98.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-151.06 50.57 21.42 28.76 34.61 36.06
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C)
 C2HO4X(98) C2HO4X(98) O=C(O)OC(=O)[Pt] 89.03
99.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.79 40.66 18.65 26.31 36.28 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(99) SX(99) COC(=O)O[Pt] 75.04
100.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.10 41.74 19.94 29.96 41.04 45.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(100) SX(100) COOC(=O)[Pt] 75.04
101.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.16 46.69 23.78 34.76 42.49 45.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(101) SX(101) O=C(O[Pt])OCO 91.04
102.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.46 47.77 25.08 38.41 47.27 50.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(102) SX(102) O=C([Pt])OOCO 91.04
103.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
12.14 78.34 17.07 21.09 31.72 36.46
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) + radical(CCOJ)
 S(103) S(103) [O]CC[O] 60.05
104.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.33 70.60 18.83 25.17 33.58 37.56
Thermo library: DFT_QCI_thermo + radical(CsJOOC) + radical(CsJOOC)
 S(104) S(104) [CH2]OO[CH2] 60.05
105.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.37 61.56 16.10 22.22 33.04 37.97
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-CsOsHH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(105) S(105) C1COO1 60.05
106.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.20 54.05 15.73 28.46 35.73 39.67
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-OsOsHH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(106) S(106) C1OCO1 60.05
107.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.14 89.98 20.85 25.76 36.35 40.63
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ)
 S(107) S(107) [O]CC([O])O 76.05
108.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.18 81.48 23.27 30.56 38.52 41.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + radical(OCOJ) +
radical(OCJO)
 S(108) S(108) [O]CO[CH]O 76.05
109.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.01 88.42 20.19 24.17 35.71 39.30
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3)
 S(109) S(109) [CH2]OC([O])O 76.05
110.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.07 82.30 24.91 31.86 39.62 42.93
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOOC)
 S(110) S(110) [CH2]OO[CH]O 76.05
111.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.66 71.82 19.86 26.91 37.64 42.18
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + ring(12dioxetane)
 S(111) S(111) OC1COO1 76.05
112.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.78 70.41 18.11 28.01 38.12 41.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + ring(Cyclobutane)
 S(112) S(112) OC1OCO1 76.05
113.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.49 75.50 19.79 29.40 41.18 45.35
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-OsHHH) + group(Cds-OdOsH)
 S(113) S(113) COOC=O 76.05
114.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.48 97.45 25.76 33.25 48.85 55.15
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
radical(CCOJ) + radical(CCOJ)
 S(114) S(114) COC([O])C[O] 90.08
115.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.52 88.96 28.13 38.14 50.92 56.29
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(OCJO)
 S(115) S(115) CO[CH]OC[O] 90.08
116.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.34 95.89 25.10 31.65 48.21 53.82
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3)
 S(116) S(116) [CH2]OC([O])OC 90.08
117.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.74 89.78 29.83 39.36 52.11 57.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC)
 S(117) S(117) [CH2]OO[CH]OC 90.08
118.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-41.99 79.29 24.67 34.48 50.09 56.73
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) + group(Cs-OsHHH) +
ring(12dioxetane)
 S(118) S(118) COC1COO1 90.08
119.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.11 77.89 23.04 35.47 50.69 56.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
ring(Cyclobutane)
 S(119) S(119) COC1OCO1 90.08
120.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.38 29.48 17.88 24.40 32.66 36.17
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O)
 SX(120) SX(120) O=CCO[Pt] 59.04
121.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-115.98 41.10 18.50 27.53 38.50 42.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(121) SX(121) O=COCO[Pt] 75.04
122.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.99 41.95 19.10 29.94 41.61 45.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(122) SX(122) O=COOC[Pt] 75.04
123.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.80 37.86 20.94 27.90 37.48 41.57
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (0.50O)
 SX(123) SX(123) O=C(O)CO[Pt] 75.04
124.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.53 34.02 21.37 30.56 39.31 42.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CsJOC(O)). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
 SX(124) SX(124) O=C(O)OC[Pt] 75.04
125.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.59 40.27 18.51 26.77 38.23 43.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O)
 SX(125) SX(125) COCO[Pt] 61.06
126.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.64 38.68 18.72 27.36 39.32 44.94
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(126) SX(126) COOC[Pt] 61.06
127.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.12 43.99 24.24 36.04 45.47 49.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(127) SX(127) OCOCO[Pt] 77.06
128.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.17 45.96 24.40 36.42 47.18 51.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(128) SX(128) OCOOC[Pt] 77.06
129.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.43 98.86 24.63 30.43 40.98 44.79
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
radical(CCOJ) + radical(CCOJ)
 S(129) S(129) [O]C(O)C([O])O 92.05
130.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.76 96.47 25.62 30.17 40.75 43.97
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO)
 S(130) S(130) [O]C(O)O[CH]O 92.05
131.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.02 92.75 30.50 37.84 44.17 46.86
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO)
 S(131) S(131) O[CH]OO[CH]O 92.05
132.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-94.94 79.32 23.60 31.64 42.19 46.32
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
ring(12dioxetane)
 S(132) S(132) OC1OOC1O 92.05
133.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-142.36 81.27 20.35 27.81 40.31 44.26
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
ring(Cyclobutane)
 S(133) S(133) OC1OC(O)O1 92.05
134.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.86 81.52 24.92 37.86 47.38 50.96
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH)
 S(134) S(134) O=COOCO 92.05
135.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-175.25 88.41 22.15 29.72 41.22 45.08
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH)
 S(135) S(135) O=COC(O)O 92.05
136.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.77 107.72 29.54 37.92 53.48 59.31
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(136) S(136) COC([O])C([O])O 106.08
137.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(137) S(137) CO[CH]OC([O])O 106.08
138.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-74.10 103.94 30.54 37.65 53.25 58.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(138) S(138) COC([O])O[CH]O 106.08
139.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.35 100.23 35.41 45.32 56.67 61.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(139) S(139) CO[CH]OO[CH]O 106.08
140.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.28 88.18 28.51 39.21 54.58 60.92
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + ring(12dioxetane)
 S(140) S(140) COC1OOC1O 106.08
141.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.69 91.50 25.17 35.38 52.75 58.83
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + ring(Cyclobutane)
 S(141) S(141) COC1OC(O)O1 106.08
142.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-129.19 89.00 29.85 45.32 59.93 65.47
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(142) S(142) COCOOC=O 106.08
143.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-169.58 97.26 26.97 37.31 53.64 59.62
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) + group(Cds-OdOsH)
 S(143) S(143) COC(O)OC=O 106.08
144.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-125.00 44.09 16.55 19.69 29.02 32.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O)
 SX(144) SX(144) OC(O)O[Pt] 63.03
145.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.54 43.65 19.54 24.04 31.74 34.66
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C)
 SX(145) SX(145) OOC(O)[Pt] 63.03
146.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.81 50.71 20.13 26.58 35.01 38.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(146) SX(146) O=CC(O)O[Pt] 75.04
147.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.89 45.68 19.82 28.08 37.62 41.39
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(147) SX(147) O=COC(O)[Pt] 75.04
148.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-160.56 56.08 20.47 27.53 40.44 44.66
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(148) SX(148) O=COC(O)O[Pt] 91.04
149.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.09 52.40 24.67 35.94 46.12 49.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(149) SX(149) O=COOC(O)[Pt] 91.04
150.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-168.86 56.30 23.34 31.25 41.12 44.98
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(150) SX(150) O=C(O)C(O)O[Pt] 91.04
151.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-171.01 51.40 24.45 34.51 43.53 46.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(151) SX(151) O=C(O)OC(O)[Pt] 91.04
152.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.33 52.94 21.46 27.18 41.52 46.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(152) SX(152) COC(O)O[Pt] 77.06
153.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.90 50.39 24.86 33.94 45.60 50.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(153) SX(153) COOC(O)[Pt] 77.06
154.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-164.70 58.97 26.56 35.74 47.73 52.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(154) SX(154) OCOC(O)O[Pt] 93.06
155.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.26 56.42 29.97 42.43 51.70 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(155) SX(155) OCOOC(O)[Pt] 93.06
156.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.10 113.81 33.38 45.81 65.94 73.53
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ)
 S(156) S(156) COC([O])C([O])OC 120.10
157.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.43 111.42 33.97 45.77 65.52 72.61
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO)
 S(157) S(157) CO[CH]OC([O])OC 120.10
158.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.69 107.70 40.33 52.80 69.17 75.90
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO)
 S(158) S(158) CO[CH]OO[CH]OC 120.10
159.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-83.61 94.28 33.53 46.61 67.09 75.49
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(12dioxetane)
 S(159) S(159) COC1OOC1OC 120.10
160.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-131.03 96.22 29.98 42.95 65.19 73.38
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsCs) + group(Cs-OsOsOsH) + group(Cs-OsOsOsH) +
group(Cs-OsHHH) + group(Cs-OsHHH) + ring(Cyclobutane)
 S(160) S(160) COC1OC(OC)O1 120.10
161.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.55 40.87 20.53 28.84 38.63 43.70
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C)
 SX(161) SX(161) COC(O)[Pt] 61.06
162.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.88 48.95 24.97 33.92 45.42 50.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(162) SX(162) COC([Pt])OO 77.06
163.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.14 58.18 24.98 34.17 47.41 53.19
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) +
radical(C=OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(163) SX(163) COC(C=O)O[Pt] 89.07
164.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-109.23 53.15 24.76 35.53 50.27 55.87
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(164) SX(164) COC([Pt])OC=O 89.07
165.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-154.90 63.56 25.28 35.10 52.88 59.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O)
 SX(165) SX(165) COC(O[Pt])OC=O 105.07
166.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.42 59.88 29.60 43.40 58.70 63.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C)
 SX(166) SX(166) COC([Pt])OOC=O 105.07
167.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-163.19 63.77 28.19 38.83 53.52 59.54
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O)
 SX(167) SX(167) COC(O[Pt])C(=O)O 105.07
168.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-165.35 58.88 29.38 41.96 56.13 61.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C)
 SX(168) SX(168) COC([Pt])OC(=O)O 105.07
169.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.67 59.04 26.38 34.66 54.02 61.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O)
 SX(169) SX(169) COC(OC)O[Pt] 91.09
170.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.23 57.86 29.69 41.52 58.02 64.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C)
 SX(170) SX(170) COOC([Pt])OC 91.09
171.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-159.03 66.44 31.51 43.23 60.20 66.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O)
 SX(171) SX(171) COC(O[Pt])OCO 107.09
172.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.60 63.89 34.89 49.89 64.24 70.37
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C)
 SX(172) SX(172) COC([Pt])OOCO 107.09
175.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.00 18.90 14.99 21.06 23.65 24.37
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(175) SX(175) OC(O)=[Pt] 46.03
176.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.54 63.33 16.35 21.99 27.79 30.20
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(176) CH4O2(176) OCO 48.04
177.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.24 8.61 8.94 10.66 11.63 11.71
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00O)
 O2X2(177) O2X2(177) [Pt]OO[Pt] 32.00
178.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.43 18.43 12.37 14.17 15.80 16.31
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.50O)
 HO2X(178) HO2X(178) OO[Pt] 33.01
179.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.12 29.84 18.41 22.85 26.71 27.84
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O)
 CHO3X(179) CHO3X(179) O=COO[Pt] 61.02
180.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
4.39 28.14 16.46 20.88 27.16 30.36
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding
energy corrected by LSR (0.50O)
 SX(180) SX(180) COO[Pt] 47.03
181.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.41 36.11 21.79 27.20 32.96 35.60
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*OR) Binding energy
corrected by LSR (0.50O)
 SX(181) SX(181) OCOO[Pt] 63.03
182.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.30 11.52 9.78 11.65 15.00 15.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C)
 CHO2X(182) CHO2X(182) OOC#[Pt] 45.02
183.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.85 20.73 12.04 16.85 20.91 22.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(183) SX(183) OOC=[Pt] 46.03
184.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.07 67.24 17.25 21.33 25.28 27.50
Thermo library: DFT_QCI_thermo
 CH2O3(184) CH2O3(184) O=COO 62.02
185.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-146.22 63.94 15.40 21.39 26.91 28.57
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs)
 CH2O3(185) CH2O3(185) O=C(O)O 62.02
186.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.77 28.34 18.43 25.11 29.12 30.28
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(186) SX(186) OOC(O)=[Pt] 62.02
187.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.69 62.98 13.42 17.67 24.88 28.69
Thermo library: thermo_DFT_CCSDTF12_BAC
 CH4O2(187) CH4O2(187) COO 48.04
188.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.31 72.77 19.83 25.90 33.16 36.12
Thermo library: DFT_QCI_thermo
 CH4O3(188) CH4O3(188) OCOO 64.04
189.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.49 49.17 15.27 18.99 22.50 23.68
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.50C)
 SX(189) SX(189) O=C([Pt])C(=O)[Pt] 56.02
190.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.03 30.30 15.23 19.75 25.01 27.19
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C)
 SX(190) SX(190) O=CC(=O)[Pt] 57.03
191.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.47 -14.93 14.06 15.49 17.96 18.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C)
 SX(191) SX(191) O=COC#[Pt] 57.03
192.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.92 41.17 15.94 21.65 29.73 31.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C)
 SX(192) SX(192) O=COOC#[Pt] 73.03
193.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.74 37.15 18.82 24.85 31.19 32.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C)
 SX(193) SX(193) O=C(O)C(=O)[Pt] 73.03
194.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.99 15.02 18.54 20.54 24.54 25.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C)
 SX(194) SX(194) O=C(O)OC#[Pt] 73.03
195.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-30.40 26.85 13.46 18.70 26.21 29.89
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C)
 SX(195) SX(195) CC(=O)[Pt] 43.04
196.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.55 39.72 15.77 20.87 29.49 33.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C)
 SX(196) SX(196) COOC#[Pt] 59.04
197.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.27 32.97 18.17 26.24 33.66 36.35
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C)
 SX(197) SX(197) O=C([Pt])CO 59.04
198.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.27 41.04 20.23 30.55 38.76 42.62
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(198) SX(198) O=C([Pt])OCO 75.04
199.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.91 45.75 20.91 29.27 35.72 38.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C)
 SX(199) SX(199) OCOOC#[Pt] 75.04
200.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.31 33.85 15.74 22.44 30.89 34.81
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O)
 SX(200) SX(200) CC(=O)O[Pt] 59.04
201.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.43 43.48 19.58 26.69 37.37 41.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(201) SX(201) O=C(CO)O[Pt] 75.04
202.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.92 64.55 14.42 19.36 26.03 28.14
Thermo library: DFT_QCI_thermo
 S(202) S(202) O=CC=O 58.04
203.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.89 29.71 16.72 22.67 29.85 31.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(203) SX(203) O=COC=[Pt] 58.04
204.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 33.25 18.40 28.59 37.20 39.49
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(204) SX(204) O=COOC=[Pt] 74.04
205.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.42 72.94 18.11 23.89 31.89 34.23
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H)
 S(205) S(205) O=CC(=O)O 74.04
206.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.72 35.20 20.90 28.77 35.46 37.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(206) SX(206) O=C(O)OC=[Pt] 74.04
207.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.12 30.37 18.69 29.17 34.93 37.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(207) SX(207) O=COC(O)=[Pt] 74.04
208.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.40 29.98 18.03 26.01 34.91 38.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(208) SX(208) COOC=[Pt] 60.05
209.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 37.26 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(209) SX(209) OCOOC=[Pt] 76.05
210.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.32 37.09 23.54 37.03 43.44 45.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(210) SX(210) O=COOC(O)=[Pt] 90.03
211.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-172.75 77.35 21.96 29.10 37.94 40.05
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)O2s)
 S(211) S(211) O=C(O)C(=O)O 90.03
212.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.24 36.09 23.33 35.61 40.85 42.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(212) SX(212) O=C(O)OC(O)=[Pt] 90.03
213.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-141.42 74.49 19.57 27.98 38.59 42.57
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs)
 S(213) S(213) COC(=O)O 76.05
214.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.13 35.08 23.71 35.07 42.78 45.91
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(214) SX(214) COOC(O)=[Pt] 76.05
215.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-186.78 80.52 24.70 36.43 44.79 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
 S(215) S(215) O=C(O)OCO 92.05
216.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.49 41.11 28.85 43.52 49.03 51.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(216) SX(216) OCOOC(O)=[Pt] 92.05
217.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.18 26.23 17.94 24.28 34.58 39.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O)
 SX(217) SX(217) CCO[Pt] 45.06
218.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.93 26.21 16.33 23.15 33.86 38.88
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C)
 SX(218) SX(218) COC[Pt] 45.06
219.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.38 30.84 23.20 31.69 40.04 44.83
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*CR3) Binding energy
corrected by LSR (0.50O)
 SX(219) SX(219) OCCO[Pt] 61.06
220.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.40 33.30 23.57 30.67 39.44 43.95
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C)
 SX(220) SX(220) OCOC[Pt] 61.06
221.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.14 72.22 19.43 26.82 38.95 44.77
Thermo library: DFT_QCI_thermo
 S(221) S(221) COOC 62.07
222.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.67 79.51 25.08 35.89 46.73 51.77
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH)
 COOCO(222) COOCO(222) COOCO 78.07
223.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.03 85.54 30.22 44.34 52.97 57.38
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 S(223) S(223) OCOOCO 94.07
224.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.29 22.67 7.26 8.27 10.65 11.38
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CdCdJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 COX2(224) COX2(224) O=C([Pt])[Pt] 28.01
225.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.57 4.60 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O)
 O(T)X(225) O(T)X(225) [Pt]O[Pt] 16.00
226.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.20 16.07 11.54 13.66 18.00 17.82
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+1.00O)
 CO2X3(226) CO2X3(226) [Pt]OC(=[Pt])O[Pt] 44.01
227.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.75 48.35 21.63 26.51 30.66 30.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(O2s-(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)O2s) + radical(C=OC=OOJ) + radical(C=OC=OOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O)
 SX(227) SX(227) O=C(O[Pt])C(=O)O[Pt] 88.02
228.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.57 50.62 19.37 24.91 29.66 30.91
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical(OC=OOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(228) SX(228) O=C([Pt])OC(=O)O[Pt] 88.02
229.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.25 42.73 20.33 31.12 38.45 40.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C)
 SX(229) SX(229) O=C([Pt])OOC(=O)[Pt] 88.02
230.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.61 37.39 18.75 24.62 34.08 37.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR
(1.00O)
 SX(230) SX(230) O=C(CO[Pt])O[Pt] 74.04
231.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.72 41.23 17.52 25.91 35.71 39.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
 SX(231) SX(231) O=C([Pt])OCO[Pt] 74.04
232.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.04 34.07 19.32 26.72 34.36 36.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CsJOC(O)). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(232) SX(232) O=C(O[Pt])OC[Pt] 74.04
233.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.96 40.92 19.65 29.14 38.38 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(CsJOOC) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 SX(233) SX(233) O=C([Pt])OOC[Pt] 74.04
234.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.67 55.83 21.40 27.89 37.66 41.29
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cds-OdCsOs) +
radical(C=OCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O)
 SX(234) SX(234) O=C(O[Pt])C(O)O[Pt] 90.03
235.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.31 56.22 19.49 25.89 37.67 41.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(235) SX(235) O=C([Pt])OC(O)O[Pt] 90.03
236.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-117.52 51.46 22.40 30.66 38.57 41.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(236) SX(236) O=C(O[Pt])OC(O)[Pt] 90.03
237.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.05 51.38 25.22 35.14 42.89 45.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C)
 SX(237) SX(237) O=C([Pt])OOC(O)[Pt] 90.03
238.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.01 63.30 25.89 35.48 50.29 55.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsOs) + radical(C=OCOJ) + radical(CCOJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (1.00O)
 SX(238) SX(238) COC(O[Pt])C(=O)O[Pt] 104.06
239.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-102.64 63.69 24.30 33.47 50.12 56.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCOJ) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(239) SX(239) COC(O[Pt])OC(=O)[Pt] 104.06
240.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-111.86 58.93 27.34 38.11 51.22 56.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-Cs(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O)
 SX(240) SX(240) COC([Pt])OC(=O)O[Pt] 104.06
241.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.39 58.85 30.15 42.59 55.47 59.89
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdOsH) + radical(OCJO) + radical((O)CJOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C)
 SX(241) SX(241) COC([Pt])OOC(=O)[Pt] 104.06
242.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.49 30.64 13.56 17.38 20.74 21.90
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O)
 CO3X2(242) CO3X2(242) O=C(O[Pt])O[Pt] 60.01
243.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-5.60 34.33 13.06 17.18 21.37 22.80
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O)
 CO3X2(243) CO3X2(243) O=C([Pt])OO[Pt] 60.01
244.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.09 20.30 18.92 23.27 25.79 27.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(244) SX(244) OOC(=[Pt])O[Pt] 61.02
245.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.23 28.92 20.06 28.78 30.31 31.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsOs) +
missing(Cdd-CdO2d) + radical(C=COJ) + radical(C=COJ). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*RO) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(245) SX(245) O=C([Pt])C(=O)O[Pt] 72.02
246.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.90 42.44 17.34 21.52 25.48 26.72
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C)
 SX(246) SX(246) O=C([Pt])OC(=O)[Pt] 72.02
247.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.32 14.44 17.23 18.22 20.83 21.25
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-O2d)H) + group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) +
radical(OJC=O) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
 SX(247) SX(247) O=C(O[Pt])OC#[Pt] 72.02
248.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.12 40.14 16.43 20.90 26.40 27.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cds-OdOsH) + group(CsJ2_singlet-CsH) +
radical((O)CJOC) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.00C)
 SX(248) SX(248) O=C([Pt])OOC#[Pt] 72.02
249.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.23 35.25 18.84 24.93 30.51 31.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-(Cds-O2d)H) + group(Cs-OsHHH) + group(Cds-OdOsOs) + radical(OC=OOJ)
+ radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(249) SX(249) O=C(O[Pt])OC=[Pt] 73.03
250.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.08 32.22 18.96 27.78 33.97 35.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C)
 SX(250) SX(250) O=C([Pt])OOC=[Pt] 73.03
251.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.35 31.66 18.24 23.85 29.18 30.93
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(251) SX(251) O=COC(=[Pt])O[Pt] 73.03
252.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.70 30.56 21.22 33.45 42.16 44.41
Gas phase thermo from Thermo group additivity estimation:
group(O2s-O2s(Cds-O2d)) + group(O2s-O2s(Cds-O2d)) + group(Cds-OdOsH) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(252) SX(252) O=COOC(=[Pt])O[Pt] 89.03
253.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.75 36.15 21.28 31.76 35.89 37.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-(Cds-O2d)H) + group(Cs-OsOsHH) + group(Cds-OdOsOs)
+ radical(OC=OOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(253) SX(253) O=C(O[Pt])OC(O)=[Pt] 89.03
254.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.28 36.07 24.10 36.23 40.21 41.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C)
 SX(254) SX(254) O=C([Pt])OOC(O)=[Pt] 89.03
255.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-135.47 37.38 22.87 30.28 35.08 36.21
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(O2s-(Cds-O2d)H) + group(Cds-OdOsOs) +
group(Cds-OdOsH) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(255) SX(255) O=C(O)OC(=[Pt])O[Pt] 89.03
256.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.76 33.60 16.61 23.49 29.87 32.16
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O)
 SX(256) SX(256) O=C([Pt])CO[Pt] 58.04
257.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.31 29.83 11.85 15.14 23.74 26.33
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O)
 SX(257) SX(257) [Pt]OCO[Pt] 46.03
258.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-9.62 29.25 17.72 23.68 29.01 30.92
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOC(O)H) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C)
 SX(258) SX(258) O=C([Pt])OC[Pt] 58.04
259.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
17.91 29.76 10.95 14.74 20.37 23.71
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CsJOOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
 SX(259) SX(259) [Pt]COO[Pt] 46.03
260.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.51 28.55 21.39 31.48 41.52 45.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(260) SX(260) COOC(=[Pt])O[Pt] 75.04
261.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.88 34.58 26.53 39.93 47.75 50.83
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(261) SX(261) OCOOC(=[Pt])O[Pt] 91.04
262.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.39 43.07 17.85 20.50 31.66 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(OCOJ) + radical(Cs_P) + radical((O)CJOC). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+1.00O)
 SX(262) SX(262) O=C(O[Pt])OC(=[Pt])O[Pt] 88.02
263.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
74.37 33.04 23.57 33.17 37.94 37.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-O2s(Cds-O2d)) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) +
radical(OCOJ) + radical(CH2_triplet) + radical((O)CJOC). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O)
 SX(263) SX(263) O=C([Pt])OOC(=[Pt])O[Pt] 88.02
264.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.44 1.61 3.37 4.75 5.61 5.80
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (1.00C)
 CX(264) CX(264) C~[Pt] 12.01
265.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
177.31 2.85 4.97 4.97 4.97 4.97
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (1.00C)
 C(T)X(265) C(T)X(265) [Pt]C#[Pt] 12.01
266.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
79.54 -8.84 17.86 21.30 24.16 24.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
 SX(266) SX(266) [Pt]OCOC#[Pt] 58.04
267.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.03 40.81 16.89 21.31 26.95 28.81
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CsJO) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.00C)
 SX(267) SX(267) [Pt]COOC#[Pt] 58.04
268.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.21 24.15 20.61 23.26 30.48 31.61
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(OCOJ) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C+0.50O)
 SX(268) SX(268) OC(O[Pt])OC#[Pt] 74.04
269.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.50 49.36 21.04 26.05 31.28 33.31
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*R) Binding energy
corrected by LSR (1.00C)
 SX(269) SX(269) OC([Pt])OOC#[Pt] 74.04
270.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.87 31.62 25.52 30.74 42.98 46.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-CsCsCsCs) + group(Cs-OsHHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(Cs_P). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding energy
corrected by LSR (0.75C+0.50O)
 SX(270) SX(270) COC(O[Pt])OC#[Pt] 88.06
271.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.16 56.83 25.96 33.53 43.78 47.84
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(CsJ2_singlet-CsH) + radical(OCJO) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.00C)
 SX(271) SX(271) COC([Pt])OOC#[Pt] 88.06
272.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.09 10.06 8.80 10.04 12.20 12.05
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-(Cds-Cd)(Cds-Cd)) + group(CsJ2_singlet-CsH) + radical(CsOJ) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
 CO2X2(272) CO2X2(272) [Pt]OOC#[Pt] 44.01
273.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
123.16 10.22 11.80 14.91 17.31 18.20
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(R*bidentate) Binding energy
corrected by LSR (1.00C)
 C2OX2(273) C2OX2(273) O=C([Pt])C#[Pt] 40.02
274.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.12 41.64 10.69 14.27 21.39 22.45
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(C=CJO). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+0.50O)
 SX(274) SX(274) O=C([Pt])C(=[Pt])O[Pt] 56.02
275.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
130.27 -13.81 13.22 13.55 14.27 13.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cds-CdsCsCs) + group(CsJ2_singlet-CsH) + radical(CsCJ=O) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C)
 SX(275) SX(275) O=C([Pt])OC#[Pt] 56.02
276.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
172.12 41.67 14.35 15.38 18.75 19.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(CsJ2_singlet-CsH) + group(CsJ2_singlet-CsH) +
radical(Cs_P) + radical(Cs_P). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR (1.50C)
 SX(276) SX(276) [Pt]#COOC#[Pt] 56.02
277.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.38 29.05 13.19 17.52 21.19 22.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cds-CdOsOs) + group(CdJ2_singlet-Cds) +
radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(0.75C+0.50O)
 SX(277) SX(277) O=C(C#[Pt])O[Pt] 56.02
278.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.05 21.27 14.88 19.95 25.15 27.36
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O)
 SX(278) SX(278) O=CC(=[Pt])O[Pt] 57.03
279.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.49 40.17 15.51 18.76 22.65 23.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsCs) + group(Cs-OsHHH) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*R) Binding energy corrected by LSR
(1.25C)
 SX(279) SX(279) [Pt]=COOC#[Pt] 57.03
280.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-87.76 28.12 18.46 25.06 31.30 33.08
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(OC=OCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(280) SX(280) O=C(O)C(=[Pt])O[Pt] 73.03
281.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.13 44.02 20.66 27.14 28.97 29.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(CH2_triplet) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*R) Binding
energy corrected by LSR (1.25C)
 SX(281) SX(281) OC(=[Pt])OOC#[Pt] 73.03
282.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.38 32.15 11.42 15.14 21.67 24.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*R) Binding energy corrected by LSR (0.75C+0.50O)
 SX(282) SX(282) [Pt]OCC#[Pt] 42.04
283.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
132.53 -34.72 13.59 15.90 16.81 15.42
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C)
 SX(283) SX(283) [Pt]COC#[Pt] 42.04
284.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.42 17.82 13.10 18.91 26.36 30.06
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O)
 SX(284) SX(284) CC(=[Pt])O[Pt] 43.04
285.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-51.77 24.58 16.25 23.04 31.91 35.62
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+0.50O)
 SX(285) SX(285) COC(=[Pt])O[Pt] 59.04
286.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-53.29 23.94 17.82 26.44 33.80 36.51
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsCJ=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(286) SX(286) OCC(=[Pt])O[Pt] 59.04
287.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.68 27.85 21.67 32.07 39.25 42.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical((O)CJOC).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+0.50O)
 SX(287) SX(287) OCOC(=[Pt])O[Pt] 75.04
288.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.46 32.55 18.84 24.70 27.95 29.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (0.50C+1.00O)
 SX(288) SX(288) O=C(O[Pt])C(=[Pt])O[Pt] 72.02
289.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
78.57 24.94 18.72 25.31 29.43 29.75
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(CH2_triplet) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O)
 SX(289) SX(289) O=C([Pt])OC(=[Pt])O[Pt] 72.02
290.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
233.78 38.29 20.77 24.98 27.51 26.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-
Cd)(Cds-Cd)) + group(O2s-CsH) + group(O2s-CsCs) + group(Cs-OsOsHH) +
group(CsJ2_singlet-CsH) + radical(OCOJ) + radical(CH2_triplet) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O)
 SX(290) SX(290) [Pt]OC(=[Pt])OOC#[Pt] 72.02
291.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
284.53 24.50 14.01 15.40 16.56 16.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(1.25C+0.50O)
 C2OX3(291) C2OX3(291) [Pt]OC(=[Pt])C#[Pt] 40.02
292.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
248.46 33.42 18.22 20.14 22.22 21.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (1.00C+1.00O)
 SX(292) SX(292) [Pt]OC(=[Pt])C(=[Pt])O[Pt] 56.02
293.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
143.84 20.29 15.39 19.76 22.15 22.54
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical((O)CJOCH3) +
radical(CJ3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*RO-*) Binding energy corrected by LSR (1.25C+0.50O)
 SX(293) SX(293) [Pt]OC(=[Pt])OC#[Pt] 56.02
294.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.64 2.39 5.11 7.53 9.73 10.61
Thermo library: surfaceThermoPt111 Binding energy corrected by LSR (0.75C)
 CHX(294) CHX(294) C#[Pt] 13.02
295.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.72 21.15 8.97 11.57 14.34 15.67
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C)
 CHOX2(295) CHOX2(295) OC([Pt])=[Pt] 29.02
296.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
136.14 10.98 6.67 8.19 10.24 11.34
Gas phase thermo from Thermo library: primaryThermoLibrary + radical(CJ3).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.75C)
 CHX2(296) CHX2(296) [Pt]C=[Pt] 13.02
297.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
36.81 32.55 19.30 26.20 33.49 35.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(297) SX(297) [Pt]OCOC=[Pt] 59.04
298.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
77.54 29.16 17.74 25.18 32.25 35.31
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C)
 SX(298) SX(298) [Pt]COOC=[Pt] 59.04
299.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.77 47.53 21.66 25.79 35.77 38.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(299) SX(299) OC(O[Pt])OC=[Pt] 75.04
300.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
29.28 40.87 23.85 31.79 38.41 40.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C)
 SX(300) SX(300) OC([Pt])OOC=[Pt] 75.04
301.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.11 55.01 26.58 33.28 48.27 52.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*ROR) Binding energy
corrected by LSR (0.50C+0.50O)
 SX(301) SX(301) COC(O[Pt])OC=[Pt] 89.07
302.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.95 48.34 28.80 39.23 51.08 55.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*R2) Binding energy
corrected by LSR (0.75C)
 SX(302) SX(302) COC([Pt])OOC=[Pt] 89.07
303.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.57 21.41 12.12 12.25 20.56 21.78
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(OCOJ) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.25C+1.00O)
 SX(303) SX(303) [Pt]OC([Pt])O[Pt] 45.02
304.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
49.38 20.95 10.02 13.31 15.96 17.75
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC + radical(ROOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
 SX(304) SX(304) [Pt]OOC=[Pt] 45.02
305.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.96 17.39 13.45 17.23 20.56 22.10
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2)
Binding energy corrected by LSR (0.75C)
 HCCOX(305) HCCOX(305) O=C([Pt])C=[Pt] 41.03
306.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
48.67 29.07 16.57 22.82 27.76 29.26
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) +
radical(OCJC=O) + radical(CsCJ=O). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.50C+0.50O)
 SX(306) SX(306) O=C([Pt])C([Pt])O[Pt] 57.03
307.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.01 30.43 17.22 21.77 25.34 26.03
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical((O)CJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C)
 SX(307) SX(307) O=C([Pt])OC=[Pt] 57.03
308.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-8.67 28.62 11.65 17.64 26.01 28.84
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
 SX(308) SX(308) O=C(C=[Pt])O[Pt] 57.03
309.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.28 23.07 16.49 23.14 30.05 32.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(309) SX(309) O=CC([Pt])O[Pt] 58.04
310.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
153.44 30.43 17.79 23.87 28.16 29.47
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (1.00C)
 SX(310) SX(310) [Pt]=COOC=[Pt] 58.04
311.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-138.39 31.31 17.68 24.65 32.42 34.98
Gas phase thermo from Thermo group additivity estimation:
group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-OdOsH) + group(Cds-OdOsH). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.25C+0.50O)
 SX(311) SX(311) O=COC([Pt])O[Pt] 74.04
312.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-98.79 31.46 20.20 27.63 35.96 38.33
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-O2d)H)
+ group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H). Adsorption correction:
+ Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(312) SX(312) O=C(O)C([Pt])O[Pt] 74.04
313.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
105.91 35.53 23.46 32.94 36.04 36.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (1.00C)
 SX(313) SX(313) OC(=[Pt])OOC=[Pt] 74.04
314.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
38.17 27.16 11.74 17.74 26.63 30.68
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCJ2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C+0.50O)
 SX(314) SX(314) [Pt]OCC=[Pt] 43.04
315.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
89.59 27.52 16.91 21.98 27.22 29.48
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C)
 SX(315) SX(315) [Pt]COC=[Pt] 43.04
316.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-26.95 21.51 15.02 21.68 30.60 35.00
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(316) SX(316) CC([Pt])O[Pt] 44.05
317.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.40 27.27 19.68 29.29 37.96 41.41
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(317) SX(317) OCC([Pt])O[Pt] 60.05
318.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-156.72 28.88 21.12 32.88 42.47 46.82
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(318) SX(318) OCOC([Pt])O[Pt] 76.05
319.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.98 30.61 21.39 29.17 33.07 34.67
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R2O-*)
Binding energy corrected by LSR (0.25C+1.00O)
 SX(319) SX(319) O=C(O[Pt])C([Pt])O[Pt] 73.03
320.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.94 31.65 19.09 24.23 31.70 33.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCOJ) +
radical(OCJO) + radical((O)CJOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(320) SX(320) O=C([Pt])OC([Pt])O[Pt] 73.03
321.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
207.57 32.50 22.94 29.87 33.80 33.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CH2_triplet) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O)
 SX(321) SX(321) [Pt]OC(=[Pt])OOC=[Pt] 73.03
322.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
235.08 26.67 14.28 17.60 21.12 21.83
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CH2_triplet) + radical(CCJ2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (1.00C+0.50O)
 SX(322) SX(322) [Pt]OC(=[Pt])C=[Pt] 41.03
323.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
244.37 31.59 15.92 17.72 20.53 21.40
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(Cs-CsOsHH) + group(CsJ2_singlet-CsH) + radical(CCOJ) + radical(CCsJOH) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR (1.00C+0.50O)
 SX(323) SX(323) [Pt]OC([Pt])C#[Pt] 41.03
324.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
169.61 37.45 19.11 21.56 25.72 26.74
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C+1.00O)
 SX(324) SX(324) [Pt]OC(=[Pt])C([Pt])O[Pt] 57.03
325.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
194.80 24.65 18.53 24.03 26.68 26.44
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (1.00C+0.50O)
 SX(325) SX(325) [Pt]OC(=[Pt])OC=[Pt] 57.03
326.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
83.94 19.57 14.89 20.66 26.64 28.29
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CJ3). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (1.00C+0.50O)
 SX(326) SX(326) [Pt]OC([Pt])OC#[Pt] 57.03
327.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
156.23 29.32 15.13 19.06 24.56 26.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CCJ2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O)
 SX(327) SX(327) [Pt]OC([Pt])C=[Pt] 42.04
328.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
90.76 38.72 20.00 22.98 29.22 31.72
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH) + radical(CCsJOH). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C+1.00O)
 SX(328) SX(328) [Pt]OC([Pt])C([Pt])O[Pt] 58.04
329.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
118.17 29.99 18.90 22.92 28.98 30.65
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O)
 SX(329) SX(329) [Pt]OC([Pt])OC=[Pt] 58.04
330.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
61.71 30.70 12.78 16.89 21.22 23.00
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 SX(330) SX(330) OOC([Pt])[Pt] 46.03
331.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.14 28.87 15.72 21.10 23.96 24.54
Gas phase thermo from Thermo library: thermo_DFT_CCSDTF12_BAC +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 SX(331) SX(331) OC(O)([Pt])[Pt] 46.03
332.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.00 25.59 9.79 13.51 18.06 20.24
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C)
 SX(332) SX(332) OC([Pt])[Pt] 30.03
333.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.83 49.37 23.00 28.45 39.69 44.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O)
 SX(333) SX(333) OC(CO[Pt])O[Pt] 76.05
334.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-69.48 48.75 22.86 31.94 41.56 45.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
 SX(334) SX(334) OC([Pt])OCO[Pt] 76.05
335.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.28 47.32 21.05 26.35 39.13 43.16
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(335) SX(335) OC(O[Pt])OC[Pt] 76.05
336.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-2.76 49.57 24.55 33.13 42.87 46.63
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCJO) + radical(CsJOOC). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C)
 SX(336) SX(336) OC([Pt])OOC[Pt] 76.05
337.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-126.42 64.97 25.75 32.61 43.63 47.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(1.00O)
 SX(337) SX(337) OC(O[Pt])C(O)O[Pt] 92.05
338.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-114.07 63.74 24.37 31.87 43.77 47.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(338) SX(338) OC([Pt])OC(O)O[Pt] 92.05
339.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.85 60.02 30.11 39.16 47.33 50.59
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.50C)
 SX(339) SX(339) OC([Pt])OOC(O)[Pt] 92.05
340.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-120.76 73.83 30.67 40.10 56.12 62.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (1.00O)
 SX(340) SX(340) COC(O[Pt])C(O)O[Pt] 106.08
341.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.40 71.21 29.19 39.46 56.19 62.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O)
 SX(341) SX(341) COC(O[Pt])OC(O)[Pt] 106.08
342.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-108.40 71.21 29.19 39.46 56.19 62.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.25C+0.50O)
 SX(342) SX(342) COC([Pt])OC(O)O[Pt] 106.08
343.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.19 67.50 34.99 46.72 59.76 65.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) + radical(OCJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C)
 SX(343) SX(343) COC([Pt])OOC(O)[Pt] 106.08
344.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.45 44.28 13.84 15.07 25.92 28.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + radical(OCOJ) +
radical(OCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (1.00O)
 SX(344) SX(344) OC(O[Pt])O[Pt] 62.02
345.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.01 43.87 17.52 20.50 26.82 29.57
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(ROOJ) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
 SX(345) SX(345) OC([Pt])OO[Pt] 62.02
346.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-34.98 25.12 17.55 23.19 28.69 31.34
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C)
 SX(346) SX(346) O=C([Pt])C(O)[Pt] 58.04
347.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-62.18 48.83 19.54 25.17 32.03 34.88
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CsCJ=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*RO) Binding energy corrected by LSR (0.25C+0.50O)
 SX(347) SX(347) O=C([Pt])C(O)O[Pt] 74.04
348.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-55.86 44.65 20.37 27.28 34.39 37.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 SX(348) SX(348) O=C([Pt])OC(O)[Pt] 74.04
349.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.80 30.20 22.65 31.01 35.79 38.24
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(349) SX(349) O=C(O[Pt])C(O)[Pt] 74.04
350.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.29 48.43 24.15 32.56 41.41 43.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (0.50C+0.50O)
 SX(350) SX(350) OC(=[Pt])OC(O)O[Pt] 91.04
351.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.08 44.72 28.99 40.25 44.64 46.24
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by
LSR (0.75C)
 SX(351) SX(351) OC(=[Pt])OOC(O)[Pt] 91.04
352.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-35.60 38.63 20.54 25.94 35.21 39.64
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C+0.50O)
 SX(352) SX(352) OC([Pt])CO[Pt] 60.05
353.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.83 35.75 21.53 28.11 35.54 39.23
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C)
 SX(353) SX(353) OC([Pt])OC[Pt] 60.05
354.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.36 45.40 23.56 29.59 38.84 40.18
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.50C+1.00O)
 SX(354) SX(354) OC(O[Pt])OC(=[Pt])O[Pt] 90.03
355.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
85.57 41.69 28.53 37.08 42.56 42.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-
OsOsHH) + radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*RO-*)
Binding energy corrected by LSR (0.75C+0.50O)
 SX(355) SX(355) OC([Pt])OOC(=[Pt])O[Pt] 90.03
356.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.43 36.54 21.07 24.96 29.03 30.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O)
 SX(356) SX(356) OC([Pt])C(=[Pt])O[Pt] 58.04
357.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
56.37 42.33 21.65 26.51 33.19 35.10
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O)
 SX(357) SX(357) OC(O[Pt])C(=[Pt])O[Pt] 74.04
358.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
72.81 33.83 24.17 31.17 35.55 36.11
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O)
 SX(358) SX(358) OC([Pt])OC(=[Pt])O[Pt] 74.04
359.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.57 39.19 21.96 26.37 32.53 35.51
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.50C+0.50O)
 SX(359) SX(359) OC([Pt])C([Pt])O[Pt] 59.04
360.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
16.21 49.42 23.57 28.83 37.16 40.32
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected
by LSR (0.25C+1.00O)
 SX(360) SX(360) OC(O[Pt])C([Pt])O[Pt] 75.04
361.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.82 39.17 24.43 30.22 37.60 40.43
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected
by LSR (0.50C+0.50O)
 SX(361) SX(361) OC([Pt])OC([Pt])O[Pt] 75.04
362.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-128.32 55.18 23.96 31.36 42.29 47.34
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(362) SX(362) OCC(O)O[Pt] 77.06
363.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-119.03 48.56 25.56 36.58 44.62 49.09
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(363) SX(363) OCOC(O)[Pt] 77.06
364.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-122.66 62.66 28.85 38.84 54.79 61.85
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(O-*R) Binding energy corrected by LSR
(0.50O)
 SX(364) SX(364) COC(CO)O[Pt] 91.09
365.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-113.36 56.04 30.48 44.05 57.15 63.60
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR
(0.25C)
 SX(365) SX(365) COC([Pt])OCO 91.09
366.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.15 -7.38 18.83 22.91 26.96 27.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (0.75C)
 SX(366) SX(366) OCOC#[Pt] 59.04
367.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.73 32.36 22.00 30.84 36.54 39.50
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(367) SX(367) OCOC=[Pt] 60.05
368.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.26 33.25 24.44 37.67 41.96 44.73
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(368) SX(368) OCOC(O)=[Pt] 76.05
369.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-89.44 71.66 20.68 30.05 39.64 45.00
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
OsOsHH) + group(Cs-OsHHH)
 COCO(369) COCO(369) COCO 62.07
370.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-134.80 76.31 25.82 38.49 45.90 50.60
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH)
 OCOCO(370) OCOCO(370) OCOCO 78.07
371.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.36 76.52 20.99 27.90 38.33 44.05
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsHH) + group(Cs-CsOsHH)
 OCCO(371) OCCO(371) OCCO 62.07
372.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
75.73 13.91 7.95 10.27 13.62 15.44
Gas phase thermo from Thermo library: primaryThermoLibrary. Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding
energy corrected by LSR (0.50C)
 CH2X2(372) CH2X2(372) [Pt]C[Pt] 14.03
373.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.54 37.73 19.22 23.78 35.06 40.01
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*CR3) Binding energy corrected by LSR (1.00O)
 SX(373) SX(373) [Pt]OCCO[Pt] 60.05
374.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-27.70 32.33 18.69 26.75 36.86 40.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C+0.50O)
 SX(374) SX(374) [Pt]COCO[Pt] 60.05
375.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.50 37.87 18.43 26.53 36.66 41.33
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOOC) +
radical(CsJOOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 SX(375) SX(375) [Pt]COOC[Pt] 60.05
376.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.16 56.84 27.02 36.31 52.06 58.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
group(Cs-OsHHH) + radical(CCOJ) + radical(CCOJ). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(O-*CR3) Binding energy corrected by
LSR (1.00O)
 SX(376) SX(376) COC(CO[Pt])O[Pt] 90.08
377.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.62 54.79 25.96 33.83 51.63 57.68
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(CsJOCH3). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(377) SX(377) COC(O[Pt])OC[Pt] 90.08
378.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-63.82 56.23 27.80 39.38 54.20 59.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
group(Cs-OsHHH) + radical(OCOJ) + radical(OCJO). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R3) Binding energy corrected by
LSR (0.25C+0.50O)
 SX(378) SX(378) COC([Pt])OCO[Pt] 90.08
379.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.91 57.05 29.42 40.67 55.38 61.14
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-OsCs) + group(O2s-OsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cs-OsHHH) + radical(OCJO) + radical(CsJOOC). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R3) Binding energy
corrected by LSR (0.50C)
 SX(379) SX(379) COC([Pt])OOC[Pt] 90.08
380.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-10.50 16.17 13.96 18.85 24.02 26.65
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C)
 SX(380) SX(380) O=C([Pt])C[Pt] 42.04
381.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-33.14 40.05 13.39 19.39 29.37 32.78
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
 SX(381) SX(381) O=C(C[Pt])O[Pt] 58.04
382.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 33.45 21.73 33.04 38.87 41.17
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(382) SX(382) OC(=[Pt])OCO[Pt] 75.04
383.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.01 34.26 23.42 34.25 40.13 42.30
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C)
 SX(383) SX(383) OC(=[Pt])OOC[Pt] 75.04
384.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
13.70 37.21 13.49 19.48 29.97 34.62
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C+0.50O)
 SX(384) SX(384) [Pt]CCO[Pt] 44.05
385.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
25.07 25.93 16.29 22.54 30.59 34.50
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CsJOCH3) +
radical(CsJOCH3). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.50C)
 SX(385) SX(385) [Pt]COC[Pt] 44.05
386.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
64.94 30.42 21.21 29.97 36.60 37.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCOJ) + radical(OCOJ) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.50C+1.00O)
 SX(386) SX(386) [Pt]OCOC(=[Pt])O[Pt] 74.04
387.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
131.67 31.23 22.90 31.17 37.88 39.06
Gas phase thermo from Thermo group additivity estimation: group(O2s-OsCs) +
group(O2s-OsCs) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
radical(OCOJ) + radical(CsJOOC) + radical(CH2_triplet). Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.75C+0.50O)
 SX(387) SX(387) [Pt]COOC(=[Pt])O[Pt] 74.04
388.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.75 26.75 15.29 19.31 24.11 25.60
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CJCO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O)
 SX(388) SX(388) [Pt]CC(=[Pt])O[Pt] 42.04
389.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
103.66 32.07 17.87 21.84 28.57 30.93
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+1.00O)
 SX(389) SX(389) [Pt]OCC(=[Pt])O[Pt] 58.04
390.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
117.56 25.78 18.63 25.33 30.26 31.55
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(CsJOCH3) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.75C+0.50O)
 SX(390) SX(390) [Pt]COC(=[Pt])O[Pt] 58.04
391.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
87.90 29.40 16.14 20.76 27.56 30.59
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CCOJ) +
radical(CCsJOH) + radical(CJCO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.50C+0.50O)
 SX(391) SX(391) [Pt]CC([Pt])O[Pt] 43.04
392.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
63.50 39.16 19.79 24.16 32.53 36.15
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2O-*) Binding energy corrected by LSR
(0.25C+1.00O)
 SX(392) SX(392) [Pt]OCC([Pt])O[Pt] 59.04
393.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.93 31.12 19.00 24.24 32.55 35.77
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCOJ) +
radical(OCJO) + radical(CsJOCH3). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*RO-*) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(393) SX(393) [Pt]COC([Pt])O[Pt] 59.04
394.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.84 44.46 19.66 26.74 37.91 42.90
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + radical(CCOJ). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(O-*R) Binding
energy corrected by LSR (0.50O)
 SX(394) SX(394) CC(O)O[Pt] 61.06
395.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.18 51.93 24.48 34.32 50.35 57.45
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsHHH) + group(Cs-OsHHH) +
radical(CCOJ). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(O-*R) Binding energy corrected by LSR (0.50O)
 SX(395) SX(395) COC(C)O[Pt] 75.09
396.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-68.00 48.63 25.36 35.59 51.03 57.97
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cs-OsHHH) +
radical(OCJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.25C)
 SX(396) SX(396) COC([Pt])OC 75.09
397.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
71.63 -39.51 14.38 17.77 20.55 20.07
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C#*OR) Binding
energy corrected by LSR (0.75C)
 SX(397) SX(397) COC#[Pt] 43.04
398.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.59 62.99 12.95 17.90 26.57 30.83
Thermo library: DFT_QCI_thermo
 C2H4O(398) C2H4O(398) CC=O 44.05
399.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
32.78 25.94 17.06 22.81 30.41 33.82
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(399) SX(399) COC=[Pt] 44.05
400.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-103.26 68.23 15.56 22.40 32.90 37.41
Thermo library: DFT_QCI_thermo
 S(400) S(400) CC(=O)O 60.05
401.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.89 27.23 19.30 29.22 35.70 39.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.50C)
 SX(401) SX(401) COC(O)=[Pt] 60.05
402.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-43.92 63.86 15.73 22.01 33.57 39.31
Thermo library: DFT_QCI_thermo
 DME(402) DME(402) COC 46.07
403.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-56.42 66.77 15.65 22.50 33.51 39.25
Thermo library: DFT_QCI_thermo
 C2H6O(403) C2H6O(403) CCO 46.07
404.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.15 54.85 12.72 18.32 28.91 34.52
Thermo library: thermo_DFT_CCSDTF12_BAC
 C2H6(404) C2H6(404) CC 30.07
406.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-75.62 27.69 18.19 26.36 34.69 37.74
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(OCJC=O).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
 SX(406) SX(406) O=CC(O)[Pt] 59.04
407.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-136.34 36.79 20.97 28.75 38.76 42.71
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) +
radical(OCJC=O). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2OR) Binding energy corrected by LSR (0.25C)
 SX(407) SX(407) O=C(O)C(O)[Pt] 75.04
408.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.75 26.99 16.64 23.62 33.76 38.72
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C)
 SX(408) SX(408) CC(O)[Pt] 45.06
409.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.71 34.05 22.56 31.14 40.21 44.48
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2OR) Binding energy
corrected by LSR (0.25C)
 SX(409) SX(409) OCC(O)[Pt] 61.06
410.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
68.70 16.89 17.36 21.56 24.67 26.13
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdOsH) + group(CdJ2_singlet-Cds). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(R*bidentate) Binding energy
corrected by LSR (1.00C)
 SX(410) SX(410) OC([Pt])C#[Pt] 42.04
411.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
93.05 -4.77 18.07 20.96 23.28 23.00
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) + radical(Cs_P) +
radical(Cs_P). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C#*OR) Binding energy corrected by LSR (1.00C)
 SX(411) SX(411) OC([Pt])OC#[Pt] 58.04
412.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.54 21.29 16.32 23.23 28.62 31.29
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C)
 SX(412) SX(412) OC([Pt])C=[Pt] 43.04
413.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
44.68 35.97 22.15 27.57 32.16 34.22
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(OCJO) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.75C)
 SX(413) SX(413) OC([Pt])OC=[Pt] 59.04
414.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.62 27.30 18.67 28.28 37.31 40.86
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C)
 SX(414) SX(414) OC([Pt])C(O)[Pt] 60.05
415.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-82.88 48.89 24.31 30.61 39.84 43.80
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CCsJOH). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2OR) Binding energy corrected by LSR
(0.25C+0.50O)
 SX(415) SX(415) OC([Pt])C(O)O[Pt] 76.05
416.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-61.62 50.79 25.73 33.25 40.30 43.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(OCJO). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C-*R3) Binding energy corrected by LSR (0.50C)
 SX(416) SX(416) OC([Pt])OC(O)[Pt] 76.05
417.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.68 20.72 16.68 23.80 31.43 35.38
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C)
 SX(417) SX(417) OC([Pt])C[Pt] 44.05
418.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.39 24.28 15.89 20.78 25.45 27.44
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C)
 SX(418) SX(418) O=C([Pt])C(O)=[Pt] 57.03
419.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.63 37.56 14.61 20.85 29.01 31.40
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=COJ) +
radical(C=CJO). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(419) SX(419) O=CC(O)=[Pt] 58.04
420.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.33 37.14 24.48 31.38 35.05 36.69
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=CJO). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C)
 SX(420) SX(420) O=C(O)C(O)=[Pt] 74.04
421.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.28 25.29 16.98 23.29 30.40 33.75
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(421) SX(421) CC(O)=[Pt] 44.05
422.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.66 36.42 22.34 28.64 35.29 38.52
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CH2_triplet).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*ROR) Binding energy corrected by LSR (0.50C)
 SX(422) SX(422) OCC(O)=[Pt] 60.05
423.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.41 37.93 21.97 27.99 31.63 32.86
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(C=*ROR)
Binding energy corrected by LSR (0.50C+0.50O)
 SX(423) SX(423) O=C(O[Pt])C(O)=[Pt] 73.03
424.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.09 29.34 19.25 28.37 31.71 32.99
Gas phase thermo from Thermo group additivity estimation: group(O2s-Cs(Cds-O2d))
+ group(O2s-CsH) + group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(CH2_triplet) +
radical((O)CJOC). Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C)
 SX(424) SX(424) O=C([Pt])OC(O)=[Pt] 73.03
425.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
137.82 23.27 15.75 18.14 19.83 20.92
Gas phase thermo from Thermo group additivity estimation: group(O2s-(Cds-Cd)H) +
group(Cds-CdOsH) + group(CdJ2_singlet-Cds) + radical(C=CJO). Adsorption
correction: + Thermo group additivity estimation: adsorptionPt111(R*bidentate)
Binding energy corrected by LSR (1.25C)
 SX(425) SX(425) OC(=[Pt])C#[Pt] 41.03
426.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
199.28 33.89 20.18 23.55 25.53 25.56
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CH2_triplet) + radical(CH2_triplet). Adsorption correction: + Thermo
group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (1.00C+0.50O)
 SX(426) SX(426) OC(=[Pt])C(=[Pt])O[Pt] 57.03
427.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
166.19 -9.11 18.59 20.74 20.24 18.21
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsCsCsCs) + group(CsJ2_singlet-CsH) +
radical(CH2_triplet) + radical(Cs_P). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C#*OR) Binding energy corrected by LSR
(1.25C)
 SX(427) SX(427) OC(=[Pt])OC#[Pt] 57.03
428.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
47.02 17.64 15.09 19.76 24.13 26.51
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (1.00C)
 SX(428) SX(428) OC(=[Pt])C=[Pt] 42.04
429.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
120.43 36.54 21.07 24.96 29.03 30.53
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CCsJOH) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy corrected by
LSR (0.75C+0.50O)
 SX(429) SX(429) OC(=[Pt])C([Pt])O[Pt] 58.04
430.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
121.31 30.63 21.76 28.71 29.79 30.04
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CH2_triplet) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR (1.00C)
 SX(430) SX(430) OC(=[Pt])OC=[Pt] 58.04
431.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
1.50 35.06 17.15 24.70 32.65 35.54
Gas phase thermo from Thermo library: DFT_QCI_thermo + radical(C=CJO).
Adsorption correction: + Thermo group additivity estimation:
adsorptionPt111(C-*R2C-*R2) Binding energy corrected by LSR (0.75C)
 SX(431) SX(431) OC(=[Pt])C(O)[Pt] 59.04
432.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-16.76 47.59 24.14 29.98 36.54 38.94
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsHH) +
radical(CCOJ) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(432) SX(432) OC(=[Pt])C(O)O[Pt] 75.04
433.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-28.85 36.86 24.58 34.40 37.57 39.46
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsOsHH) +
radical(OCJO) + radical(CH2_triplet). Adsorption correction: + Thermo group
additivity estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR
(0.75C)
 SX(433) SX(433) OC(=[Pt])OC(O)[Pt] 75.04
434.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
40.92 22.66 16.03 22.01 27.75 30.77
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.75C)
 SX(434) SX(434) OC(=[Pt])C[Pt] 43.04
435.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.52 37.33 20.36 25.29 31.92 34.76
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsHH) + group(Cs-CsOsHH) + radical(CCOJ) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*ROR) Binding energy corrected by LSR
(0.50C+0.50O)
 SX(435) SX(435) OC(=[Pt])CO[Pt] 59.04
436.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
15.91 28.81 19.15 28.40 32.54 34.78
Gas phase thermo from Thermo group additivity estimation: group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) + radical(CsJOCH3) +
radical(CH2_triplet). Adsorption correction: + Thermo group additivity
estimation: adsorptionPt111(C=*R2) Binding energy corrected by LSR (0.75C)
 SX(436) SX(436) OC(=[Pt])OC[Pt] 59.04
437.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.86 25.89 18.88 23.70 28.61 31.01
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (1.00C)
 SX(437) SX(437) OC(=[Pt])C(O)=[Pt] 58.04
438.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
107.13 55.40 7.65 6.91 7.50 7.62
Thermo library: thermo_DFT_CCSDTF12_BAC + radical(CdCdJ2_triplet)
 CO(438) CO(438) [C]=O 28.01
439.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
51.83 58.32 10.19 12.15 14.94 16.48
Thermo library: DFT_QCI_thermo
 CH2O(439) CH2O(439) [CH]O 30.03
441.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-65.20 77.58 17.16 21.03 25.51 27.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) + group(Cds-
OdOsH) + group(Cds-OdOsH) + radical((O)CJOC)
 C2HO3(441) C2HO3(441) O=[C]OC=O 73.03
442.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-48.92 75.39 17.33 21.57 26.81 28.06
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)
 C2HO3(442) C2HO3(442) [O]C(=O)C=O 73.03
443.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.26 70.09 15.73 21.72 29.31 32.63
Thermo library: DFT_QCI_thermo
 S(443) S(443) [O]CC=O 59.04
444.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.16 78.41 20.24 26.69 34.60 37.60
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-OdOsH) + radical(OCJO)
 S(444) S(444) O=CO[CH]O 75.04
445.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-66.38 84.60 18.96 24.48 32.22 35.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-OdCsH) + radical(C=OCOJ)
 S(445) S(445) [O]C(O)C=O 75.04
446.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-79.49 85.88 25.07 34.28 47.02 52.13
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-OdOsH) + radical(OCJO)
 S(446) S(446) CO[CH]OC=O 89.07
447.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-60.72 92.07 23.89 31.96 44.72 50.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(C=OCOJ)
 S(447) S(447) COC([O])C=O 89.07
448.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.90 63.13 12.83 17.00 22.33 24.68
Thermo library: DFT_QCI_thermo + radical(OCJC=O)
 C2HO2(448) C2HO2(448) O=C1[CH]O1 57.03
449.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.31 90.63 13.61 15.70 18.45 19.50
Thermo library: primaryThermoLibrary
 C2O2(449) C2O2(449) O=C=C=O 56.02
450.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.60 61.18 14.16 16.02 18.56 19.55
Thermo library: primaryThermoLibrary
 OCCO(450) OCCO(450) [O]C#C[O] 56.02
451.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.88 58.85 11.81 13.91 16.59 17.89
Thermo library: thermo_DFT_CCSDTF12_BAC
 HCCO(451) HCCO(451) [CH]=C=O 41.03
452.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
52.06 70.53 14.93 19.50 23.78 25.05
Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(OCJC=O) +
radical(CsCJ=O)
 C2HO2(452) C2HO2(452) [O][CH][C]=O 57.03
453.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
94.40 68.89 12.11 17.06 22.17 24.23
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + ring(Cyclobutene) +
radical(C=CJO)
 C2HO2(453) C2HO2(453) [C]1=COO1 57.03
454.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.31 65.75 14.25 17.46 21.49 23.23
Thermo library: DFT_QCI_thermo
 OCCOH(454) OCCOH(454) [O]C#CO 57.03
455.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 21.27 14.88 19.95 25.15 27.36
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(455) SX(455) O=[C]C([Pt])O[Pt] 57.03
456.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.95 21.27 14.88 19.95 25.15 27.36
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C=*RO-*) Binding energy
corrected by LSR (0.25C+0.50O)
 SX(456) SX(456) [O]C=C([Pt])O[Pt] 57.03
457.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-13.72 25.73 15.47 20.40 25.54 27.64
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(C-*R2C-*R2) Binding energy
corrected by LSR (0.50C)
 SX(457) SX(457) [O]C([Pt])C(=O)[Pt] 57.03
458.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.33 33.30 14.96 19.25 24.22 26.32
Gas phase thermo from Thermo library: DFT_QCI_thermo. Adsorption correction: +
Thermo group additivity estimation: adsorptionPt111(O-*R) Binding energy
corrected by LSR (0.50O)
 SX(458) SX(458) O=C=CO[Pt] 57.03
459.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.02 69.91 16.49 22.24 27.57 29.24
Thermo library: DFT_QCI_thermo + radical(OCJC=O) + radical(CsCJ=O)
 S(459) S(459) O=[C][CH]O 58.04
460.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.94 70.49 15.21 20.82 26.43 28.40
Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(CsCJ=O)
 S(460) S(460) [O]C[C]=O 58.04
461.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.91 77.31 13.04 17.93 25.41 27.44
Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=CJO)
 S(461) S(461) [O]C=[C]O 58.04
462.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-1.83 70.34 12.09 18.04 26.71 28.88
Thermo library: DFT_QCI_thermo + radical(C=COJ) + radical(C=COJ)
 S(462) S(462) [O]C=C[O] 58.04
463.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.15 66.58 15.91 19.85 24.74 27.12
Thermo library: DFT_QCI_thermo
 S(463) S(463) O=C=CO 58.04
464.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.62 77.89 20.46 25.94 32.96 35.60
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OCJ=O)
 C3HO3(464) C3HO3(464) O=[C]C(=O)C=O 85.04
465.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.42 75.97 22.85 28.74 33.49 35.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-OdOsH) + missing(Cdd-
CdO2d) + radical((O)CJOC)
 C3HO3(465) C3HO3(465) O=[C]OC=C=O 85.04
466.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.11 94.35 23.17 28.25 36.88 39.87
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-CsCsOsH) + group(Cds-OdCsOs) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CCOJ) + radical(C=OCCJ=O)
 C3HO4(466) C3HO4(466) [O]C(=O)C([O])[C]=O 101.04
467.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.84 90.75 24.37 31.44 37.60 38.91
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(O2s-(Cds-O2d)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-
OdOsOs) + radical(OC=OOJ) + radical(CCsJOC(O)) + radical(CsCJ=O)
 C3HO4(467) C3HO4(467) [O]C(=O)O[CH][C]=O 101.04
468.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.92 95.31 23.00 29.16 37.04 39.56
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCOJ) +
radical(CsCJ=O) + radical((O)CJOC)
 C3HO4(468) C3HO4(468) [O]C([C]=O)O[C]=O 101.04
469.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
3.69 89.74 25.77 34.46 42.61 44.27
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(OCJC=O)
+ radical(CsCJ=O) + radical((O)CJOC)
 C3HO4(469) C3HO4(469) O=[C][CH]OO[C]=O 101.04
470.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-86.52 90.92 24.52 29.91 36.35 37.94
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH) +
radical((O)CJOC)
 C3HO4(470) C3HO4(470) O=[C]OC(=O)C=O 101.04
471.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.27 90.80 24.85 29.72 35.62 37.09
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OOJ)
 C3HO4(471) C3HO4(471) [O]C(=O)C(=O)C=O 101.04
472.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-95.84 93.04 23.26 29.10 35.39 37.02
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + group(Cds-OdOsH) +
radical(OC=OCJ=O)
 C3HO4(472) C3HO4(472) O=[C]C(=O)OC=O 101.04
473.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-105.95 83.67 24.39 31.10 39.07 41.49
Thermo group additivity estimation: group(O2s-(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OC=OCJ=O)
 C3HO4(473) C3HO4(473) O=[C]C(=O)C(=O)O 101.04
474.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.25 84.52 27.28 34.28 38.69 39.26
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsCsCs) +
group(Cds-O2d(Cds-Cds)H) + radical(C=OCOJ) + radical(C=COJ) + radical(C=COJ)
 C3HO4(474) C3HO4(474) [O]C([O])=C([O])C=O 101.04
475.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.92 89.59 25.14 32.76 38.44 39.67
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-O2d)H) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-OdOsOs) + radical(C=COJ) + radical(OC=OOJ) + radical(C=CJO)
 C3HO4(475) C3HO4(475) [O]C=[C]OC([O])=O 101.04
476.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.11 83.69 27.31 34.79 39.99 41.24
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=COJ) + radical((O)CJOC)
 C3HO4(476) C3HO4(476) [O]C=C([O])O[C]=O 101.04
477.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
24.74 92.83 25.37 34.76 41.31 43.33
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ) + radical(C=CJO) + radical((O)CJOC)
 C3HO4(477) C3HO4(477) [O]C=[C]OO[C]=O 101.04
478.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.96 86.02 25.21 33.97 40.79 42.86
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-OdOsH) + missing(Cdd-CdO2d) + radical((O)CJOC)
 C3HO4(478) C3HO4(478) O=[C]OOC=C=O 101.04
479.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.62 82.78 24.89 32.11 37.70 39.28
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-
OdOsOs) + missing(Cdd-CdO2d) + radical(OC=OOJ)
 C3HO4(479) C3HO4(479) [O]C(=O)OC=C=O 101.04
480.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-12.87 93.43 23.15 31.19 39.43 41.57
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) +
group(O2s-O2s(Cds-O2d)) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-OdOsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 C3HO4(480) C3HO4(480) O=C=[C]OOC=O 101.04
481.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.46 89.10 25.39 32.44 37.96 39.12
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-O2d)H) + missing(O2d-Cdd) + group(Cds-OdOsOs) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 C3HO4(481) C3HO4(481) O=C=[C]OC(=O)O 101.04
482.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.68 78.47 18.84 25.15 34.22 38.03
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(482) S(482) [O]CC(=O)O 75.04
483.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
27.41 97.46 21.92 28.01 37.20 41.36
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) + radical(C=OCOJ)
+ radical(CCOJ) + radical(CCCJ=O)
 S(483) S(483) [O]CC([O])[C]=O 87.05
484.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.69 83.92 24.56 34.84 41.98 45.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(484) S(484) [O][C]=COC[O] 87.05
485.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.08 94.78 22.94 29.13 37.89 41.34
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(C=OCOJ) +
radical(CsJOCH3) + radical(CsCJ=O)
 S(485) S(485) [CH2]OC([O])[C]=O 87.05
486.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.98 87.94 25.04 32.62 42.29 45.65
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsH) + radical(OCJC=O) +
radical(CsJOOC) + radical(CsCJ=O)
 S(486) S(486) [CH2]OO[CH][C]=O 87.05
487.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
10.58 79.59 20.54 28.46 38.98 43.26
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsH) +
ring(12dioxetane) + radical(CCCJ=O)
 S(487) S(487) O=[C]C1COO1 87.05
488.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.66 76.35 19.68 31.09 40.99 44.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cds-OdCsH) + ring(Cyclobutane) +
radical(CsCJ=O)
 S(488) S(488) O=[C]C1OCO1 87.05
489.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-58.24 82.75 23.12 30.89 40.89 43.90
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(Cs-OsHHH) +
group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) + radical(CsJOC(O)C)
 S(489) S(489) [CH2]OC(=O)C=O 87.05
490.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.34 85.50 22.70 29.67 38.99 42.89
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ)
 S(490) S(490) [O]CC(=O)C=O 87.05
491.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.16 87.91 23.33 30.77 39.29 43.56
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-Cds)OsHH) + group(Cds-CdsCsOs) + group(Cds-
CdsOsH) + radical(CCOJ) + radical(C=C(C)OJ) + radical(C=COJ)
 S(491) S(491) [O]C=C([O])C[O] 87.05
492.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
18.69 83.92 24.56 34.84 41.98 45.09
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH)
+ radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(492) S(492) [O]C=[C]OC[O] 87.05
493.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-4.69 82.69 25.23 34.17 40.98 44.02
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(C=COCJ)
 S(493) S(493) [CH2]OC([O])=C[O] 87.05
494.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
82.03 91.02 24.71 32.73 41.33 44.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cs-OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(CsJOOC) + radical(C=CJO)
 S(494) S(494) [CH2]OO[C]=C[O] 87.05
495.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.11 80.19 16.61 26.79 39.29 47.18
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsHH) + group(Cds-OdCsOs) + ring(Beta-
Propiolactone) + radical(C=OCOJ)
 S(495) S(495) [O]C1COC1=O 87.05
496.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.10 79.84 19.14 28.00 39.30 43.44
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsCs) + ring(Cyclobutane) +
radical(C=OCOJ)
 S(496) S(496) [O]C1OCC1=O 87.05
497.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.33 84.21 24.50 32.05 40.66 44.13
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-OsHHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(CsJOOC)
 S(497) S(497) [CH2]OOC=C=O 87.05
498.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-29.01 77.11 24.40 34.06 41.46 44.62
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(OCOJ)
 S(498) S(498) [O]COC=C=O 87.05
499.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
45.31 91.41 23.28 29.27 38.64 42.43
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-OsHHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(C=CJO)
 S(499) S(499) COO[C]=C=O 87.05
500.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.90 83.30 25.58 35.13 39.88 42.87
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-
CdO2d) + radical(C=CJO)
 S(500) S(500) O=C=[C]OCO 87.05
501.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-19.87 107.72 25.69 32.68 41.82 45.53
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
+ radical(C=OCOJ) + radical(CCOJ) + radical(CCCJ=O)
 S(501) S(501) [O]C(O)C([O])[C]=O 103.05
502.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.89 98.90 26.95 34.44 44.27 47.35
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(502) S(502) [O][C]=COC([O])O 103.05
503.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.68 102.83 28.34 35.14 42.94 45.98
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(C=OCOJ) + radical(OCJO) + radical(CsCJ=O)
 S(503) S(503) [O]C([C]=O)O[CH]O 103.05
504.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
14.89 98.39 30.62 38.56 46.85 49.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cds-OdCsH) +
radical(OCJC=O) + radical(OCJO) + radical(CsCJ=O)
 S(504) S(504) O=[C][CH]OO[CH]O 103.05
505.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-36.71 88.47 24.34 33.11 43.69 47.39
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH)
+ ring(12dioxetane) + radical(CCCJ=O)
 S(505) S(505) O=[C]C1OOC1O 103.05
506.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.24 89.95 22.09 30.72 43.45 46.77
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(CsCJ=O)
 S(506) S(506) O=[C]C1OC(O)O1 103.05
507.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-106.48 91.75 27.53 35.74 45.22 48.59
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-OsOsHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)H) +
radical(OCJO)
 S(507) S(507) O=CC(=O)O[CH]O 103.05
508.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.10 97.23 26.11 33.52 43.28 46.96
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OCOJ)
 S(508) S(508) [O]C(O)C(=O)C=O 103.05
509.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.57 90.72 25.49 36.59 48.45 51.69
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
 S(509) S(509) O=[C]COOC=O 103.05
510.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-123.13 95.72 23.98 32.69 44.22 47.71
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(CsCJ=O)
 S(510) S(510) O=[C]C(O)OC=O 103.05
511.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-59.89 97.37 27.95 36.13 44.19 47.80
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-
CdsCsOs) + group(Cds-CdsOsH) + radical(CCOJ) + radical(C=C(C)OJ) +
radical(C=COJ)
 S(511) S(511) [O]C=C([O])C([O])O 103.05
512.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.89 98.90 26.95 34.44 44.27 47.35
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) + radical(C=CJO)
 S(512) S(512) [O]C=[C]OC([O])O 103.05
513.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-50.30 88.25 31.80 41.29 46.88 48.96
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) + radical(OCJO)
 S(513) S(513) [O]C=C([O])O[CH]O 103.05
514.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
35.94 101.47 30.25 38.78 45.73 48.52
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + radical(C=COJ) + radical(OCJO) + radical(C=CJO)
 S(514) S(514) [O]C=[C]OO[CH]O 103.05
515.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-97.39 89.07 20.39 31.46 43.93 51.34
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cds-
OdCsOs) + ring(Beta-Propiolactone) + radical(C=OCOJ)
 S(515) S(515) [O]C1C(=O)OC1O 103.05
516.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-81.85 90.18 22.55 31.88 43.64 47.50
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsCs) +
ring(Cyclobutane) + radical(C=OCOJ)
 S(516) S(516) [O]C1OC(O)C1=O 103.05
517.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.76 94.67 30.09 38.04 45.16 48.08
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) +
missing(Cdd-CdO2d) + radical(OCJO)
 S(517) S(517) O=C=COO[CH]O 103.05
518.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.59 92.09 26.77 33.65 43.76 46.84
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(OCOJ)
 S(518) S(518) [O]C(O)OC=C=O 103.05
519.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-80.34 89.65 26.05 37.21 49.50 52.98
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(OCJC=O)
 S(519) S(519) O=C[CH]OOC=O 103.05
520.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-101.95 95.22 23.25 31.89 44.12 48.20
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdOsH) + radical(C=OCOJ)
 S(520) S(520) [O]C(C=O)OC=O 103.05
521.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-118.72 83.93 29.33 38.91 46.79 49.09
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsCsCs) + group(Cds-
CdsOsH) + group(Cds-OdOsH) + radical(C=COJ)
 S(521) S(521) [O]C=C(O)OC=O 103.05
522.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.91 97.47 24.66 32.08 41.83 45.88
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs) + group(Cds-OdOsH)
+ radical(C=OCOJ)
 S(522) S(522) [O]CC(=O)OC=O 103.05
523.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-0.05 97.44 28.52 37.56 45.14 47.94
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cds-(Cdd-O2d)OsH) +
missing(Cdd-CdO2d) + radical(C=CJO)
 S(523) S(523) O=C=[C]OOCO 103.05
524.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-70.48 96.91 27.96 34.70 42.21 45.07
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cds-(Cdd-O2d)OsH)
+ missing(Cdd-CdO2d) + radical(C=CJO)
 S(524) S(524) O=C=[C]OC(O)O 103.05
525.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-73.88 87.64 22.93 31.80 45.82 52.06
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-OsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(525) S(525) COC(=O)C[O] 89.07
526.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-90.15 89.43 23.20 33.08 46.43 52.11
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-O2d)H) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsHHH) + group(Cds-OdCsOs) + radical(C=OCOJ)
 S(526) S(526) CC([O])C(=O)O 89.07
527.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-78.74 92.80 24.38 32.57 44.19 49.66
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-(Cds-O2d)HHH) + group(Cds-OdCsCs) + radical(C=OCOJ)
 S(527) S(527) CC(=O)C([O])O 89.07
528.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-14.21 115.20 30.61 40.17 54.32 60.05
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsH) + radical(C=OCOJ) + radical(CCOJ) + radical(CCCJ=O)
 S(528) S(528) COC([O])C([O])[C]=O 117.08
529.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.23 106.37 31.83 41.94 56.76 61.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) +
radical(C=CJO)
 S(529) S(529) COC([O])OC=[C][O] 117.08
530.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.01 110.31 33.26 42.63 55.44 60.51
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(OCJO) + radical(CsCJ=O)
 S(530) S(530) CO[CH]OC([O])[C]=O 117.08
531.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
20.55 105.86 35.54 46.04 59.35 64.07
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-(Cds-O2d)OsHH) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + radical(OCJO) + radical(OCJC=O) + radical(CsCJ=O)
 S(531) S(531) CO[CH]OO[CH][C]=O 117.08
532.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-31.05 95.94 29.19 40.67 56.16 61.91
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-OsCs) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsH) + ring(12dioxetane) + radical(CCCJ=O)
 S(532) S(532) COC1OOC1[C]=O 117.08
533.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-84.58 97.43 26.94 38.30 55.85 61.42
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsCs) + group(Cs-CsOsOsH) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsH) + ring(Cyclobutane) + radical(CsCJ=O)
 S(533) S(533) COC1OC([C]=O)O1 117.08
534.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-100.81 99.22 32.46 43.22 57.72 63.13
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(Cs-OsOsHH) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-O2d(Cds-O2d)H) + radical(OCJO)
 S(534) S(534) CO[CH]OC(=O)C=O 117.08
535.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-85.43 104.70 31.03 41.00 55.78 61.48
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsOsOsH) + group(Cs-OsHHH) + group(Cds-O2d(Cds-O2d)Cs) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ)
 S(535) S(535) COC([O])C(=O)C=O 117.08
536.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-54.22 104.85 32.85 43.67 56.64 62.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cs-
OsHHH) + group(Cds-CdsCsOs) + group(Cds-CdsOsH) + radical(CCOJ) +
radical(C=C(C)OJ) + radical(C=COJ)
 S(536) S(536) COC([O])C([O])=C[O] 117.08
537.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-20.23 106.37 31.83 41.94 56.76 61.85
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(OCOJ) + radical(C=COJ) +
radical(C=CJO)
 S(537) S(537) COC([O])O[C]=C[O] 117.08
538.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-44.63 95.72 36.63 48.94 59.17 63.55
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cs-OsHHH)
+ group(Cds-CdsCsCs) + group(Cds-CdsOsH) + radical(C=COJ) + radical(C=COJ) +
radical(OCJO)
 S(538) S(538) CO[CH]OC([O])=C[O] 117.08
539.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
41.60 108.95 35.15 46.34 58.18 63.08
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + group(O2s-(Cds-Cd)H) + group(Cs-OsOsHH) + group(Cs-
OsHHH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) + radical(OCJO)
+ radical(C=CJO)
 S(539) S(539) CO[CH]OO[C]=C[O] 117.08
540.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-91.73 96.55 25.32 38.92 56.46 65.84
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-O2d)) +
group(O2s-CsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH)
+ group(Cds-OdCsOs) + ring(Beta-Propiolactone) + radical(C=OCOJ)
 S(540) S(540) COC1OC(=O)C1[O] 117.08
541.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-76.19 97.65 27.52 39.35 56.28 61.99
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(O2s-CsH) + group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cs-OsHHH) +
group(Cds-OdCsCs) + ring(Cyclobutane) + radical(C=OCOJ)
 S(541) S(541) COC1OC([O])C1=O 117.08
542.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.10 102.14 35.00 45.55 57.65 62.63
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCJO)
 S(542) S(542) CO[CH]OOC=C=O 117.08
543.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-67.92 99.57 31.68 41.14 56.26 61.36
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCOJ)
 S(543) S(543) COC([O])OC=C=O 117.08
544.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
5.62 104.91 33.37 45.14 57.57 62.48
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-OsCs) +
group(O2s-O2s(Cds-Cd)) + missing(O2d-Cdd) + group(Cs-OsOsHH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 S(544) S(544) COCOO[C]=C=O 117.08
545.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-64.82 105.76 32.87 42.19 54.71 59.59
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-Cs(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-OsOsOsH) + group(Cs-OsHHH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=CJO)
 S(545) S(545) COC(O)O[C]=C=O 117.08
546.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-25.61 84.98 21.88 28.89 36.55 38.65
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) + group(Cds-OdOsH) +
radical(CCsJOC(O)H) + radical(CsCJ=O)
 S(546) S(546) O=[C][CH]OC=O 86.05
547.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-7.81 89.23 21.91 26.99 34.09 37.31
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cds-OdCsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCCJ=O)
 S(547) S(547) [O]C([C]=O)C=O 86.05
548.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-71.44 81.20 21.67 26.98 34.42 37.41
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)H) + group(Cds-O2d(Cds-O2d)H)
 S(548) S(548) O=CC(=O)C=O 86.05
549.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-24.86 83.81 22.46 30.32 37.24 39.62
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-OdOsH)
+ radical(C=COJ) + radical(C=CJO)
 S(549) S(549) [O]C=[C]OC=O 86.05
550.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-22.09 77.22 24.53 32.51 37.44 38.88
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-Cds(Cds-O2d)O2s) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-Cds)H) +
radical(C=OCOJ) + radical(C=COJ)
 S(550) S(550) [O]C=C([O])C=O 86.05
551.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-72.56 77.00 22.31 29.52 36.76 39.14
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) + group(Cds-OdOsH) + missing(Cdd-
CdO2d)
 S(551) S(551) O=C=COC=O 86.05
552.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
42.69 113.82 26.78 34.86 42.77 46.21
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=OCOJ) + radical(CCCJ=O) +
radical(CCCJ=O)
 S(552) S(552) [O]C([C]=O)C([O])[C]=O 114.06
553.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.19 105.26 29.75 39.23 46.76 49.21
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH)
+ group(Cds-CdsOsH) + radical(C=OCOJ) + radical(C=COJ) + radical(CsCJ=O) +
radical(C=CJO)
 S(553) S(553) [O][C]=COC([O])[C]=O 114.06
554.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
60.80 104.02 30.75 39.28 49.53 52.24
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)OsHH) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-OdCsH) + radical(OCJC=O) + radical(OCJC=O) + radical(CsCJ=O) +
radical(CsCJ=O)
 S(554) S(554) O=[C][CH]OO[CH][C]=O 114.06
555.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
21.52 94.86 24.99 34.72 44.92 48.55
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-OsCs) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsH) +
group(Cds-OdCsH) + ring(12dioxetane) + radical(CCCJ=O) + radical(CCCJ=O)
 S(555) S(555) O=[C]C1OOC1[C]=O 114.06
556.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-38.12 93.13 23.67 33.71 46.46 49.28
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsCs) +
group(Cs-CsOsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsH) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(CsCJ=O) + radical(CsCJ=O)
 S(556) S(556) O=[C]C1OC([C]=O)O1 114.06
557.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-47.10 98.32 29.11 37.88 47.31 49.76
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) +
group(Cs-(Cds-O2d)OsHH) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-OdCsH) +
group(Cds-O2d(Cds-O2d)H) + radical(CCsJOC(O)) + radical(CsCJ=O)
 S(557) S(557) O=[C][CH]OC(=O)C=O 114.06
558.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-32.53 101.86 29.05 36.05 45.14 48.46
Thermo group additivity estimation: group(O2s-CsH) + group(Cs-CsCsOsH) +
group(Cds-O2d(Cds-O2d)Cs) + group(Cds-OdCsH) + group(Cds-O2d(Cds-O2d)H) +
radical(C=OCOJ) + radical(C=OCCJ=O)
 S(558) S(558) [O]C([C]=O)C(=O)C=O 114.06
559.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-92.78 96.61 29.18 35.19 43.20 46.48
Thermo group additivity estimation: group(Cds-O2d(Cds-O2d)(Cds-O2d)) +
group(Cds-O2d(Cds-O2d)(Cds-O2d)) + group(Cds-O2d(Cds-O2d)H) +
group(Cds-O2d(Cds-O2d)H)
 S(559) S(559) O=CC(=O)C(=O)C=O 114.06
560.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.67 104.85 29.12 38.17 45.28 48.43
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-(Cds-Cd)H) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-CdsCsOs) +
group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=OCOJ) + radical(C=C(C)OJ) +
radical(C=COJ) + radical(CCCJ=O)
 S(560) S(560) [O]C=C([O])C([O])[C]=O 114.06
561.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
30.19 105.26 29.75 39.23 46.76 49.21
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
group(O2s-(Cds-Cd)H) + group(Cs-CsOsOsH) + group(Cds-CdsOsH) + group(Cds-OdCsH)
+ group(Cds-CdsOsH) + radical(C=OCOJ) + radical(C=COJ) + radical(C=CJO) +
radical(CsCJ=O)
 S(561) S(561) [O]C=[C]OC([O])[C]=O 114.06
562.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
9.08 94.81 33.39 43.42 49.00 50.11
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsCsCs) +
group(Cds-CdsOsH) + group(Cds-OdCsH) + radical(C=COJ) + radical(C=COJ) +
radical(CCsJOC(O)) + radical(CsCJ=O)
 S(562) S(562) [O]C=C([O])O[CH][C]=O 114.06
563.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
81.84 107.11 30.36 39.56 48.38 51.23
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cs-(Cds-O2d)OsHH) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-OdCsH) + radical(C=COJ) + radical(OCJC=O) + radical(C=CJO) +
radical(CsCJ=O)
 S(563) S(563) [O]C=[C]OO[CH][C]=O 114.06
564.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-39.16 96.84 21.06 33.04 45.26 52.46
Thermo group additivity estimation: group(O2s-Cs(Cds-O2d)) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-OdCsOs) +
group(Cds-OdCsH) + ring(Beta-Propiolactone) + radical(C=OCOJ) + radical(CCCJ=O)
 S(564) S(564) [O]C1C(=O)OC1[C]=O 114.06
565.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-23.28 94.81 25.45 34.48 45.45 49.03
Thermo group additivity estimation: group(O2s-CsCs) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsOsOsH) + group(Cds-OdCsCs) + group(Cds-OdCsH) +
ring(Cyclobutane) + radical(C=OCOJ) + radical(C=OCCJ=O)
 S(565) S(565) [O]C1OC([C]=O)C1=O 114.06
566.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
34.15 100.30 30.21 38.80 47.83 50.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCJC=O) + radical(CsCJ=O)
 S(566) S(566) O=[C][CH]OOC=C=O 114.06
567.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-17.50 98.46 29.51 38.57 46.05 48.81
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=OCOJ) + radical(CsCJ=O)
 S(567) S(567) [O]C([C]=O)OC=C=O 114.06
568.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-46.18 97.15 29.79 39.26 48.09 50.51
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) + group(Cds-O2d(Cds-O2d)O2s) +
group(Cds-CdsOsH) + group(Cds-O2d(Cds-O2d)H) + radical(C=COJ) + radical(C=CJO)
 S(568) S(568) [O]C=[C]OC(=O)C=O 114.06
569.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-45.40 89.84 30.53 40.23 48.08 50.88
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(Cds-Cds(Cds-O2d)O2s) + group(Cds-O2d(Cds-O2d)Cs) + group(Cds-CdsOsH) +
group(Cds-O2d(Cds-O2d)H) + radical(C=OCOJ) + radical(C=COJ)
 S(569) S(569) [O]C=C([O])C(=O)C=O 114.06
570.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-93.87 90.34 29.61 38.56 47.45 50.10
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
missing(O2d-Cdd) + group(Cds-O2d(Cds-O2d)O2s) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-O2d(Cds-O2d)H) + missing(Cdd-CdO2d)
 S(570) S(570) O=C=COC(=O)C=O 114.06
571.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
58.24 106.64 28.98 36.49 45.84 48.80
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(CsCJ=O) + radical(C=CJO)
 S(571) S(571) O=[C]COO[C]=C=O 114.06
572.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-18.36 104.22 29.52 37.82 45.09 47.72
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(CsCJ=O) + radical(C=CJO)
 S(572) S(572) O=[C]C(O)O[C]=C=O 114.06
573.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-40.41 88.96 33.01 43.23 48.90 51.73
Thermo group additivity estimation: group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H)
+ group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-Cds(Cds-Cds)O2s) +
group(Cds-Cds(Cds-Cds)O2s) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=C(C)OJ) + radical(C=C(C)OJ) + radical(C=COJ) + radical(C=COJ)
 S(573) S(573) [O]C=C([O])C([O])=C[O] 114.06
574.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
19.62 100.87 30.81 40.60 48.16 50.87
Thermo group additivity estimation: group(O2s-(Cds-Cd)(Cds-Cd)) +
group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-
CdsCsCs) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) +
radical(C=COJ) + radical(C=COJ) + radical(C=COJ) + radical(C=CJO)
 S(574) S(574) [O]C=[C]OC([O])=C[O] 114.06
575.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
102.89 110.19 30.08 39.63 47.46 50.15
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-(Cds-Cd)H) + group(O2s-(Cds-Cd)H) + group(Cds-CdsOsH) +
group(Cds-CdsOsH) + group(Cds-CdsOsH) + group(Cds-CdsOsH) + radical(C=COJ) +
radical(C=COJ) + radical(C=CJO) + radical(C=CJO)
 S(575) S(575) [O]C=[C]OO[C]=C[O] 114.06
576.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.93 95.00 23.23 34.16 45.77 49.82
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) +
group(Cs-(Cds-O2d)CsOsH) + group(Cs-(Cds-O2d)CsOsH) + group(Cds-O2d(Cds-O2d)Cs)
+ group(Cds-O2d(Cds-O2d)Cs) + ring(Cyclobutane) + radical(C=OCOJ) +
radical(C=OCOJ)
 S(576) S(576) [O]C1C(=O)C(=O)C1[O] 114.06
577.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-11.80 92.84 23.19 32.46 44.52 49.24
Thermo group additivity estimation: group(O2s-CsH) + group(O2s-CsH) + group(Cs-
CsCsOsH) + group(Cs-CsCsOsH) + group(Cds-OdCsCs) + group(Cds-OdCsCs) +
ring(Cyclobutane) + radical(C=OCOJ) + radical(C=OCOJ)
 S(577) S(577) [O]C1C(=O)C([O])C1=O 114.06
578.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
55.20 103.39 29.86 38.94 46.80 49.72
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + group(O2s-(Cds-Cd)H) + missing(O2d-Cdd) + group(Cds-CdsOsH) + group(Cds-
CdsOsH) + group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=COJ) +
radical(C=CJO)
 S(578) S(578) [O]C=[C]OOC=C=O 114.06
579.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
7.50 96.58 29.68 38.23 46.18 49.30
Thermo group additivity estimation: group(O2s-O2s(Cds-Cd)) + group(O2s-O2s(Cds-
Cd)) + missing(O2d-Cdd) + missing(O2d-Cdd) + group(Cds-(Cdd-O2d)OsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + missing(Cdd-CdO2d)
 S(579) S(579) O=C=COOC=C=O 114.06
580.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
54.47 105.56 29.53 37.10 46.89 50.09
Thermo group additivity estimation: group(O2s-OsCs) + group(O2s-O2s(Cds-Cd)) +
missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(OCJC=O) + radical(C=CJO)
 S(580) S(580) O=C=[C]OO[CH]C=O 114.06
581.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
2.82 103.72 28.79 37.02 44.99 48.18
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=OCOJ) + radical(C=CJO)
 S(581) S(581) [O]C(C=O)O[C]=C=O 114.06
582.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-6.26 104.33 29.59 37.86 45.07 47.71
Thermo group additivity estimation: group(O2s-Cs(Cds-Cd)) + group(O2s-CsH) +
missing(O2d-Cdd) + group(Cs-CsOsOsH) + group(Cds-OdCsH) +
group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(Cs_P) + radical(C=CJO)
 S(582) S(582) O=C=[C]O[C](O)C=O 114.06
583.
H298 S298 Cp300 Cp500 Cp1000 Cp1500
-3.91 102.25 28.82 36.22 45.13 48.61
Thermo group additivity estimation: group(O2s-(Cds-O2d)(Cds-Cd)) +
group(O2s-CsH) + missing(O2d-Cdd) + group(Cs-(Cds-O2d)OsHH) + group(Cds-OdCsOs)
+ group(Cds-(Cdd-O2d)OsH) + missing(Cdd-CdO2d) + radical(C=OCOJ) +
radical(C=CJO)
 S(583) S(583) [O]CC(=O)O[C]=C=O 114.06

Reactions (1168)

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Reaction List:

IndexReactionFamily
1. O2(24) + H(23) ⇔ O(25) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+4.7+5.8+6.3
Arrhenius(A=(1.04e+14,'cm^3/(mol*s)'), n=0, Ea=(15286,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 16.33
S298 (cal/mol*K) = 6.01
G298 (kcal/mol) = 14.54
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), OH(26); H(23), O(25); O2(24)+H(23)=O(25)+OH(26) 1.040000e+14 0.000 15.286
2. O(25) + H2(2) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+5.1+6.2+6.9
MultiArrhenius(arrhenius=[Arrhenius(A=(3.818e+12,'cm^3/(mol*s)'), n=0, Ea=(7948,'cal/mol'), T0=(1,'K')), Arrhenius(A=(8.792e+14,'cm^3/(mol*s)'), n=0, Ea=(19170,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = 1.40
S298 (cal/mol*K) = 1.65
G298 (kcal/mol) = 0.91
! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 3.818000e+12 0.000 7.948 DUPLICATE ! Library reaction: BurkeH2O2inArHe O(25)+H2(2)=H(23)+OH(26) 8.792000e+14 0.000 19.170 DUPLICATE
3. OH(26) + H2(2) ⇔ H(23) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.1+6.6+6.9
Arrhenius(A=(2.16e+08,'cm^3/(mol*s)'), n=1.51, Ea=(3430,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -14.56
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = -13.76
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); H2(2), H(23); OH(26)+H2(2)=H(23)+H2O(5) 2.160000e+08 1.510 3.430
4. OH(26) + OH(26) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.2+6.5+6.7
Arrhenius(A=(33400,'cm^3/(mol*s)'), n=2.42, Ea=(-1930,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.96
S298 (cal/mol*K) = -4.34
G298 (kcal/mol) = -14.66
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), H2O(5); OH(26), O(25); OH(26)+OH(26)=O(25)+H2O(5) 3.340000e+04 2.420 -1.930
6. Ar(27) + H2(2) ⇔ Ar(27) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); Ar(27), Ar(27); Ar(27), H(23); Ar(27)+H2(2)=Ar(27)+H(23)+H(23) 5.840000e+18 -1.100 104.380
7. He(28) + H2(2) ⇔ He(28) + H(23) + H(23) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.8-13.3-5.9-2.3
Arrhenius(A=(5.84e+18,'cm^3/(mol*s)'), n=-1.1, Ea=(104380,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 104.21
S298 (cal/mol*K) = 23.60
G298 (kcal/mol) = 97.17
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2(2), H(23); He(28), He(28); He(28), H(23); He(28)+H2(2)=He(28)+H(23)+H(23) 5.840000e+18 -1.100 104.380
8. O(25) + O(25) ⇔ O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +3.8+3.4+3.1+2.9
log10(k(10 bar)/[mole,m,s]) +4.8+4.4+4.1+3.9
ThirdBody(arrheniusLow=Arrhenius(A=(6.165e+15,'cm^6/(mol^2*s)'), n=-0.5, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0, Molecule(smiles="[He]"): 0})
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); O(25), O2(24); O(25)+O(25)+M=O2(24)+M 6.165e+15 -0.500 0.000 Ar(27)/0.00/ He(28)/0.00/
9. Ar(27) + O(25) + O(25) ⇔ Ar(27) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); Ar(27), Ar(27); O(25), Ar(27); Ar(27)+O(25)+O(25)=Ar(27)+O2(24) 1.886000e+13 0.000 -1.788
10. He(28) + O(25) + O(25) ⇔ He(28) + O2(24) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+1.7+1.5+1.5
Arrhenius(A=(1.886e+13,'cm^6/(mol^2*s)'), n=0, Ea=(-1788,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -119.14
S298 (cal/mol*K) = -27.96
G298 (kcal/mol) = -110.80
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), O2(24); He(28), He(28); O(25), He(28); He(28)+O(25)+O(25)=He(28)+O2(24) 1.886000e+13 0.000 -1.788
11. O(25) + H(23) ⇔ OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.4+4.8+4.4+4.2
log10(k(10 bar)/[mole,m,s]) +6.4+5.8+5.4+5.2
ThirdBody(arrheniusLow=Arrhenius(A=(4.714e+18,'cm^6/(mol^2*s)'), n=-1, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 2.5, Molecule(smiles="O"): 12, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[Ar]"): 0.75, Molecule(smiles="[He]"): 0.75})
H298 (kcal/mol) = -102.81
S298 (cal/mol*K) = -21.95
G298 (kcal/mol) = -96.27
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), OH(26); H(23), OH(26); O(25)+H(23)+M=OH(26)+M 4.714e+18 -1.000 0.000 Ar(27)/0.75/ He(28)/0.75/
12. H2O(5) ⇔ H(23) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -38.6-13.5-5.5-1.6
log10(k(10 bar)/[mole,m,s]) -37.6-12.5-4.5-0.6
ThirdBody(arrheniusLow=Arrhenius(A=(6.064e+27,'cm^3/(mol*s)'), n=-3.322, Ea=(120790,'cal/mol'), T0=(1,'K')), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="O"): 0, Molecule(smiles="[C-]#[O+]"): 1.9, Molecule(smiles="O=C=O"): 3.8, Molecule(smiles="[O][O]"): 1.5, Molecule(smiles="[He]"): 1.1, Molecule(smiles="N#N"): 2})
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H(23); H2O(5), OH(26); H2O(5)+M=H(23)+OH(26)+M 6.064e+27 -3.322 120.790 O2(24)/1.50/ He(28)/1.10/
13. H2O(5) + H2O(5) ⇔ H(23) + OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.1-13.6-5.3-1.2
Arrhenius(A=(1.006e+26,'cm^3/(mol*s)'), n=-2.44, Ea=(120180,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = 118.76
S298 (cal/mol*K) = 26.29
G298 (kcal/mol) = 110.93
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), H2O(5); H2O(5), H(23); H2O(5), OH(26); H2O(5)+H2O(5)=H(23)+OH(26)+H2O(5) 1.006000e+26 -2.440 120.180
14. O2(24) + H(23) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +5.0+4.4+4.0+3.7
log10(k(10 bar)/[mole,m,s]) +6.0+5.4+5.0+4.7
Troe(arrheniusHigh=Arrhenius(A=(4.65084e+12,'cm^3/(mol*s)'), n=0.44, Ea=(0,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(9.042e+19,'cm^6/(mol^2*s)'), n=-1.5, Ea=(492.2,'cal/mol'), T0=(1,'K')), alpha=0.5, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3, Molecule(smiles="[O][O]"): 1.1, Molecule(smiles="[C-]#[O+]"): 2.7, Molecule(smiles="O=C=O"): 5.4, Molecule(smiles="O"): 21, Molecule(smiles="[He]"): 1.2, Molecule(smiles="N#N"): 1.5})
H298 (kcal/mol) = -49.25
S298 (cal/mol*K) = -21.76
G298 (kcal/mol) = -42.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O2(24), HO2(29); H(23), HO2(29); O2(24)+H(23)(+M)=HO2(29)(+M) 4.651e+12 0.440 0.000 O2(24)/1.10/ He(28)/1.20/ LOW/ 9.042e+19 -1.500 0.492 / TROE/ 5.000e-01 1e-30 1e+30 /
15. H(23) + HO2(29) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.0+7.3+7.5
Arrhenius(A=(2.75e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1451,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -54.95
S298 (cal/mol*K) = -1.84
G298 (kcal/mol) = -54.40
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); H(23), H2(2); H(23)+HO2(29)=O2(24)+H2(2) 2.750000e+06 2.090 -1.451
16. H(23) + HO2(29) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.8+7.8
Arrhenius(A=(7.079e+13,'cm^3/(mol*s)'), n=0, Ea=(295,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -37.23
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -38.96
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), OH(26); H(23), OH(26); H(23)+HO2(29)=OH(26)+OH(26) 7.079000e+13 0.000 0.295
17. O(25) + HO2(29) ⇔ O2(24) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.6+7.7+7.8
Arrhenius(A=(2.85e+10,'cm^3/(mol*s)'), n=1, Ea=(-723.93,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.56
S298 (cal/mol*K) = -0.19
G298 (kcal/mol) = -53.50
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); O(25), OH(26); O(25)+HO2(29)=O2(24)+OH(26) 2.850000e+10 1.000 -0.724
18. OH(26) + HO2(29) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.6+7.5+7.5
Arrhenius(A=(2.89e+13,'cm^3/(mol*s)'), n=0, Ea=(-497,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -69.51
S298 (cal/mol*K) = -4.53
G298 (kcal/mol) = -68.16
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), O2(24); OH(26), H2O(5); OH(26)+HO2(29)=O2(24)+H2O(5) 2.890000e+13 0.000 -0.497
19. HO2(29) + HO2(29) ⇔ O2(24) + H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.1+6.9+7.3
MultiArrhenius(arrhenius=[Arrhenius(A=(4.2e+14,'cm^3/(mol*s)'), n=0, Ea=(11982,'cal/mol'), T0=(1,'K')), Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(-1629.3,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -38.28
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -36.97
! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 4.200000e+14 0.000 11.982 DUPLICATE ! Library reaction: BurkeH2O2inArHe HO2(29)+HO2(29)=O2(24)+H2O2(30) 1.300000e+11 0.000 -1.629 DUPLICATE
20. H2O2(30) ⇔ OH(26) + OH(26) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) -8.0+1.8+4.8+6.2
log10(k(10 bar)/[mole,m,s]) -7.3+2.7+5.8+7.2
Troe(arrheniusHigh=Arrhenius(A=(2e+12,'s^-1'), n=0.9, Ea=(48749,'cal/mol'), T0=(1,'K')), arrheniusLow=Arrhenius(A=(2.49e+24,'cm^3/(mol*s)'), n=-2.3, Ea=(48749,'cal/mol'), T0=(1,'K')), alpha=0.43, T3=(1e-30,'K'), T1=(1e+30,'K'), efficiencies={Molecule(smiles="[H][H]"): 3.7, Molecule(smiles="O"): 7.5, Molecule(smiles="[O][O]"): 1.2, Molecule(smiles="N#N"): 1.5, Molecule(smiles="[C-]#[O+]"): 2.8, Molecule(smiles="OO"): 7.7, Molecule(smiles="O=C=O"): 1.6, Molecule(smiles="[He]"): 0.65})
H298 (kcal/mol) = 50.31
S298 (cal/mol*K) = 31.99
G298 (kcal/mol) = 40.77
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), OH(26); H2O2(30), OH(26); H2O2(30)(+M)=OH(26)+OH(26)(+M) 2.000e+12 0.900 48.749 O2(24)/1.20/ H2O2(30)/7.70/ He(28)/0.65/ LOW/ 2.490e+24 -2.300 48.749 / TROE/ 4.300e-01 1e-30 1e+30 /
21. H(23) + H2O2(30) ⇔ OH(26) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.5+6.8+6.9
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -68.46
S298 (cal/mol*K) = 5.69
G298 (kcal/mol) = -70.15
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), H2O(5); H(23), OH(26); H(23)+H2O2(30)=OH(26)+H2O(5) 2.410000e+13 0.000 3.970
22. H(23) + H2O2(30) ⇔ HO2(29) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.9+6.5+6.8
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)'), n=0, Ea=(7950,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -16.67
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -17.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); H(23), H2(2); H(23)+H2O2(30)=HO2(29)+H2(2) 4.820000e+13 0.000 7.950
23. O(25) + H2O2(30) ⇔ OH(26) + HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.6+6.1+6.8+7.1
Arrhenius(A=(9.55e+06,'cm^3/(mol*s)'), n=2, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -15.27
S298 (cal/mol*K) = 4.22
G298 (kcal/mol) = -16.53
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), HO2(29); O(25), OH(26); O(25)+H2O2(30)=OH(26)+HO2(29) 9.550000e+06 2.000 3.970
24. OH(26) + H2O2(30) ⇔ HO2(29) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.5+6.9+7.1
MultiArrhenius(arrhenius=[Arrhenius(A=(1.74e+12,'cm^3/(mol*s)'), n=0, Ea=(318,'cal/mol'), T0=(1,'K')), Arrhenius(A=(7.59e+13,'cm^3/(mol*s)'), n=0, Ea=(7270,'cal/mol'), T0=(1,'K'))])
H298 (kcal/mol) = -31.23
S298 (cal/mol*K) = -0.12
G298 (kcal/mol) = -31.19
! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 1.740000e+12 0.000 0.318 DUPLICATE ! Library reaction: BurkeH2O2inArHe OH(26)+H2O2(30)=HO2(29)+H2O(5) 7.590000e+13 0.000 7.270 DUPLICATE
25. H(23) + HO2(29) ⇔ O(25) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.4+7.6
Arrhenius(A=(2.9e+08,'cm^3/(mol*s)'), n=1.55, Ea=(-160.1,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -53.18
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -53.62
! Library reaction: BurkeH2O2inArHe ! Flux pairs: HO2(29), H2O(5); H(23), O(25); H(23)+HO2(29)=O(25)+H2O(5) 2.900000e+08 1.550 -0.160
26. H(23) + HO2(29) ⇔ H2O2(30) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +7.7+7.7+7.7+7.7
log10(k(10 bar)/[mole,m,s]) +8.7+8.7+8.7+8.7
ThirdBody(arrheniusLow=Arrhenius(A=(6e+14,'cm^6/(mol^2*s)'), n=1.25, Ea=(-270,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -87.53
S298 (cal/mol*K) = -26.17
G298 (kcal/mol) = -79.73
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H(23), H2O2(30); HO2(29), H2O2(30); H(23)+HO2(29)+M=H2O2(30)+M 6.000e+14 1.250 -0.270
27. OH(26) + OH(26) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.4-4.2-0.4+1.5
Arrhenius(A=(2e+11,'cm^3/(mol*s)'), n=0.51, Ea=(50500,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -17.73
S298 (cal/mol*K) = -7.66
G298 (kcal/mol) = -15.44
! Library reaction: BurkeH2O2inArHe ! Flux pairs: OH(26), O2(24); OH(26), H2(2); OH(26)+OH(26)=O2(24)+H2(2) 2.000000e+11 0.510 50.500
28. O(25) + H2O(5) ⇔ O2(24) + H2(2) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-8.1-2.9-0.3
Arrhenius(A=(1.07e+10,'cm^3/(mol*s)'), n=0.97, Ea=(68700,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -1.77
S298 (cal/mol*K) = -3.32
G298 (kcal/mol) = -0.78
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O(5), O2(24); O(25), H2(2); O(25)+H2O(5)=O2(24)+H2(2) 1.070000e+10 0.970 68.700
29. O(25) + H2O2(30) ⇔ O2(24) + H2O(5) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.1+5.3+5.5
Arrhenius(A=(8.43e+11,'cm^3/(mol*s)'), n=0, Ea=(3970,'cal/mol'), T0=(1,'K'))
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = -84.69
! Library reaction: BurkeH2O2inArHe ! Flux pairs: H2O2(30), O2(24); O(25), H2O(5); O(25)+H2O2(30)=O2(24)+H2O(5) 8.430000e+11 0.000 3.970
30. O(25) + OH(26) ⇔ HO2(29) BurkeH2O2inArHe
T/[K] 500100015002000
log10(k(1 bar)/[mole,m,s]) +4.4+4.1+3.9+3.8
log10(k(10 bar)/[mole,m,s]) +5.4+5.1+4.9+4.8
ThirdBody(arrheniusLow=Arrhenius(A=(1e+15,'cm^6/(mol^2*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), efficiencies={})
H298 (kcal/mol) = -65.58
S298 (cal/mol*K) = -27.77
G298 (kcal/mol) = -57.31
! Library reaction: BurkeH2O2inArHe ! Flux pairs: O(25), HO2(29); OH(26), HO2(29); O(25)+OH(26)+M=HO2(29)+M 1.000e+15 0.000 0.000
35. CH2O2(32) ⇔ HCOOH(7) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.8+12.2+12.6+12.9
Arrhenius(A=(7.796e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -106.13
S298 (cal/mol*K) = -4.18
G298 (kcal/mol) = -104.89
! Template reaction: Intra_Disproportionation ! Flux pairs: CH2O2(32), HCOOH(7); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Intra_Disproportionation CH2O2(32)=HCOOH(7) 7.796000e+11 0.486 5.464
36. OH(26) + HCO(31) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.7e+07,'m^3/(mol*s)'), n=4.95181e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -109.33
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = -98.42
! Template reaction: R_Recombination ! Flux pairs: OH(26), HCOOH(7); HCO(31), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C_Ext-2C-R] ! Euclidian distance = 0 ! family: R_Recombination OH(26)+HCO(31)=HCOOH(7) 7.700000e+13 0.000 0.000
37. H(23) + CHO2(33) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.7+7.7+7.8
Arrhenius(A=(5.6103e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -112.19
S298 (cal/mol*K) = -29.03
G298 (kcal/mol) = -103.54
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOH(7); CHO2(33), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+CHO2(33)=HCOOH(7) 5.610300e+12 0.315 0.000
38. H(23) + HOCO(34) ⇔ HCOOH(7) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -98.75
S298 (cal/mol*K) = -28.13
G298 (kcal/mol) = -90.37
! Template reaction: R_Recombination ! Flux pairs: HOCO(34), HCOOH(7); H(23), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+HOCO(34)=HCOOH(7) 9.102870e+19 -2.744 0.000
39. H2O(5) + CH2(S)(35) ⇔ CH3OH(8) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.8
Arrhenius(A=(143764,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -92.97
S298 (cal/mol*K) = -32.88
G298 (kcal/mol) = -83.18
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), CH3OH(8); H2O(5), CH3OH(8); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,2_Insertion_carbene H2O(5)+CH2(S)(35)=CH3OH(8) 1.437638e+11 0.444 -1.216
40. OH(26) + CH3(36) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] family: R_Recombination""")
H298 (kcal/mol) = -92.24
S298 (cal/mol*K) = -33.04
G298 (kcal/mol) = -82.40
! Template reaction: R_Recombination ! Flux pairs: OH(26), CH3OH(8); CH3(36), CH3OH(8); ! Matched reaction 73 CH3 + OH <=> CH4O in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_2R->C] ! family: R_Recombination OH(26)+CH3(36)=CH3OH(8) 6.030000e+13 0.000 0.000
41. H(23) + CH3O(37) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -105.19
S298 (cal/mol*K) = -24.49
G298 (kcal/mol) = -97.90
! Template reaction: R_Recombination ! Flux pairs: H(23), CH3OH(8); CH3O(37), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3O(37)=CH3OH(8) 2.805150e+12 0.315 0.000
42. H(23) + CH2OH(38) ⇔ CH3OH(8) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -96.49
S298 (cal/mol*K) = -28.20
G298 (kcal/mol) = -88.09
! Template reaction: R_Recombination ! Flux pairs: CH2OH(38), CH3OH(8); H(23), CH3OH(8); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH2OH(38)=CH3OH(8) 7.882130e+12 0.315 0.000
44. CH2(S)(35) + HCOOH(7) ⇔ HCOOCH3(9) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -97.69
S298 (cal/mol*K) = -35.73
G298 (kcal/mol) = -87.04
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), HCOOCH3(9); HCOOH(7), HCOOCH3(9); ! Estimated using template [carbene;R_H] for rate rule [carbene;RO_H] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene CH2(S)(35)+HCOOH(7)=HCOOCH3(9) 7.188190e+10 0.444 -1.216
46. C2H4O2(40) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.4+9.0+10.3+11.0
Arrhenius(A=(1.4874e+09,'s^-1'), n=1.045, Ea=(63.4002,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -95.17
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = -93.85
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(40), HCOOCH3(9); ! Estimated using an average for rate rule [R3radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Intra_Disproportionation C2H4O2(40)=HCOOCH3(9) 1.487400e+09 1.045 15.153
47. C2H4O2(41) ⇔ HCOOCH3(9) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+8.3+8.8+9.1
Arrhenius(A=(5.14222e+08,'s^-1'), n=0.311, Ea=(24.9733,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] Euclidian distance = 1.0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -86.56
S298 (cal/mol*K) = -7.85
G298 (kcal/mol) = -84.23
! Template reaction: Intra_Disproportionation ! Flux pairs: C2H4O2(41), HCOOCH3(9); ! Estimated using template [R4;Y_rad;XH_Rrad] for rate rule [R4radEndo;Y_rad;XH_Rrad] ! Euclidian distance = 1.0 ! family: Intra_Disproportionation C2H4O2(41)=HCOOCH3(9) 5.142224e+08 0.311 5.969
48. CHO2(33) + CH3(36) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.42e+07,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -90.39
S298 (cal/mol*K) = -38.63
G298 (kcal/mol) = -78.88
! Template reaction: R_Recombination ! Flux pairs: CHO2(33), HCOOCH3(9); CH3(36), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_2R->C_N-3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination CHO2(33)+CH3(36)=HCOOCH3(9) 2.420000e+13 -0.000 0.000
49. HCO(31) + CH3O(37) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.48
S298 (cal/mol*K) = -37.68
G298 (kcal/mol) = -89.25
! Template reaction: R_Recombination ! Flux pairs: HCO(31), HCOOCH3(9); CH3O(37), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(31)+CH3O(37)=HCOOCH3(9) 1.064770e+11 0.348 0.000
50. H(23) + C2H3O2(42) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.8+7.9+7.9
Arrhenius(A=(7.88213e+06,'m^3/(mol*s)'), n=0.314663, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.379272271586, var=0.88677526262, Tref=1000.0, N=15, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O Total Standard Deviation in ln(k): 2.84077927867 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.44
S298 (cal/mol*K) = -28.54
G298 (kcal/mol) = -91.94
! Template reaction: R_Recombination ! Flux pairs: C2H3O2(42), HCOOCH3(9); H(23), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O ! Total Standard Deviation in ln(k): 2.84077927867 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_N-2CNO->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+C2H3O2(42)=HCOOCH3(9) 7.882130e+12 0.315 0.000
51. H(23) + CH3OCO(43) ⇔ HCOOCH3(9) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -100.08
S298 (cal/mol*K) = -28.92
G298 (kcal/mol) = -91.47
! Template reaction: R_Recombination ! Flux pairs: H(23), HCOOCH3(9); CH3OCO(43), HCOOCH3(9); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+CH3OCO(43)=HCOOCH3(9) 9.102870e+19 -2.744 0.000
53. X(1) + OH(26) ⇔ OH*(12) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -50.68
S298 (cal/mol*K) = -35.18
G298 (kcal/mol) = -40.20
! Template reaction: Surface_Adsorption_Single ! Flux pairs: OH(26), OH*(12); X(1), OH*(12); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OH(26)=OH*(12) 8.500e-01 0.000 0.000 STICK
55. X(1) + CHO2(33) ⇔ HCOO*(17) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1.7, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CHO2(33), HCOO*(17); X(1), HCOO*(17); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Single X(1)+CHO2(33)=HCOO*(17) 1.700e+00 0.000 0.000 STICK
58. X(1) + HOCO(34) ⇔ COOH*(18) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -29.74
S298 (cal/mol*K) = -32.73
G298 (kcal/mol) = -19.98
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCO(34), COOH*(18); X(1), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCO(34)=COOH*(18) 8.500e-01 0.000 0.000 STICK
60. X(1) + CH3O(37) ⇔ CH3O*(20) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -47.49
S298 (cal/mol*K) = -38.25
G298 (kcal/mol) = -36.09
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3O(37), CH3O*(20); X(1), CH3O*(20); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3O(37)=CH3O*(20) 8.500e-01 0.000 0.000 STICK
63. X(1) + HOCH2O(45) ⇔ CH3O2*(21) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: HOCH2O(45), CH3O2*(21); X(1), CH3O2*(21); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+HOCH2O(45)=CH3O2*(21) 8.500e-01 0.000 0.000 STICK
66. CH3O2*(21) ⇔ CH3O2X(46) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0-2.5+2.4+4.8
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(278.383,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.36
S298 (cal/mol*K) = -1.05
G298 (kcal/mol) = 66.68
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(21), CH3O2X(46); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration ! Ea raised from 277.7 to 278.4 kJ/mol to match endothermicity of reaction. CH3O2*(21)=CH3O2X(46) 1.112889e+12 0.000 66.535
67. CH3O2*(21) ⇔ CH3O2X(47) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+9.2+10.2+10.8
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(60.5233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 3.21
S298 (cal/mol*K) = 3.63
G298 (kcal/mol) = 2.13
! Template reaction: Surface_Migration ! Flux pairs: CH3O2*(21), CH3O2X(47); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH3O2*(21)=CH3O2X(47) 2.225779e+12 0.000 14.465
81. X(1) + HCOOH(7) ⇔ CH2O2X(52) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 3.90
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), CH2O2X(52); HCOOH(7), CH2O2X(52); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW X(1)+HCOOH(7)=CH2O2X(52) 1.000e-12 0.000 0.000 STICK
86. X(1) + X(1) + HCOOCH3(9) ⇔ SX(54) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(54); X(1), SX(54); HCOOCH3(9), SX(54); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+HCOOCH3(9)=SX(54) 1.000e-01 0.000 0.000 STICK
89. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(55) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.048, n=0, Ea=(52.0904,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 13.11
S298 (cal/mol*K) = -38.96
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(55); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 52.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(55) 4.800e-02 0.000 12.450 STICK
90. X(1) + X(1) + HCOOCH3(9) ⇔ H*(10) + SX(56) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(65.1251,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.72
S298 (cal/mol*K) = -30.20
G298 (kcal/mol) = 24.72
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: HCOOCH3(9), SX(56); HCOOCH3(9), H*(10); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [C-H;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 65.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+HCOOCH3(9)=H*(10)+SX(56) 1.600e-02 0.000 15.565 STICK
91. X(1) + HCOOCH3(9) ⇔ SX(57) Surface_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=1e-12, n=0, Ea=(15.28,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_vdW Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 3.85
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 12.44
! Template reaction: Surface_Adsorption_vdW ! Flux pairs: X(1), SX(57); HCOOCH3(9), SX(57); ! Exact match found for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_vdW ! Ea raised from 0.0 to 15.3 kJ/mol to match endothermicity of reaction. X(1)+HCOOCH3(9)=SX(57) 1.000e-12 0.000 3.652 STICK
100. X(1) + COOH*(18) ⇔ HOCOX(60) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+13.9+15.1+15.7
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(65.2149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 15.59
S298 (cal/mol*K) = -13.19
G298 (kcal/mol) = 19.52
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), HOCOX(60); COOH*(18), HOCOX(60); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+COOH*(18)=HOCOX(60) 4.270000e+19 0.549 15.587
101. X(1) + CH2O*(19) ⇔ O*(11) + CH2X(61) Surface_Dissociation_Double_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0+3.6+7.8+9.9
SurfaceArrhenius(A=(1.641e+16,'m^2/(mol*s)'), n=0, Ea=(241.213,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 35 used for OC;VacantSite Exact match found for rate rule [OC;VacantSite] Euclidian distance = 0 family: Surface_Dissociation_Double_vdW""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = 27.40
! Template reaction: Surface_Dissociation_Double_vdW ! Flux pairs: CH2O*(19), O*(11); CH2O*(19), CH2X(61); ! From training reaction 35 used for OC;VacantSite ! Exact match found for rate rule [OC;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation_Double_vdW X(1)+CH2O*(19)=O*(11)+CH2X(61) 1.641000e+20 0.000 57.651
111. H(23) + HOCO(34) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.4
Arrhenius(A=(97979.6,'m^3/(mol*s)'), n=0.75, Ea=(0.79496,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -102.22
S298 (cal/mol*K) = -5.37
G298 (kcal/mol) = -100.62
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); HOCO(34), CO2(4); ! Estimated using template [H_rad;O_Rrad] for rate rule [H_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation H(23)+HOCO(34)=H2(2)+CO2(4) 9.797959e+10 0.750 0.190
112. H(23) + CHO2(33) ⇔ H2(2) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -115.66
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -113.80
! Template reaction: Disproportionation ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation H(23)+CHO2(33)=H2(2)+CO2(4) 1.157174e+11 0.550 0.023
113. H(23) + CH2OH(38) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training This reaction matched rate rule [H_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -74.56
S298 (cal/mol*K) = -2.14
G298 (kcal/mol) = -73.93
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH2OH(38), CH2O(6); ! Matched reaction 56 H + CH3O <=> H2 + CH2O in Disproportionation/training ! This reaction matched rate rule [H_rad;O_Csrad] ! family: Disproportionation H(23)+CH2OH(38)=H2(2)+CH2O(6) 2.000000e+13 0.000 0.000
114. H(23) + CH3O(37) ⇔ H2(2) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(5.43e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training This reaction matched rate rule [H_rad;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -83.26
S298 (cal/mol*K) = 1.57
G298 (kcal/mol) = -83.73
! Template reaction: Disproportionation ! Matched reaction 14 H + CH3O-3 <=> H2 + CH2O-2 in Disproportionation/training ! This reaction matched rate rule [H_rad;Cmethyl_Orad] ! family: Disproportionation H(23)+CH3O(37)=H2(2)+CH2O(6) 5.430000e+13 0.000 0.000
115. H(23) + CH3O2(62) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -95.52
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -94.45
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH3O2(62), HCOOH(7); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+CH3O2(62)=H2(2)+HCOOH(7) 4.000000e+13 0.000 0.000
116. H(23) + HOCH2O(45) ⇔ H2(2) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.00
S298 (cal/mol*K) = -1.12
G298 (kcal/mol) = -101.66
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+HOCH2O(45)=H2(2)+HCOOH(7) 3.620000e+12 0.000 0.000
117. H(23) + C2H5O2(63) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.89
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = -93.66
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); C2H5O2(63), HCOOCH3(9); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+C2H5O2(63)=H2(2)+HCOOCH3(9) 2.000000e+13 0.000 0.000
118. H(23) + C2H5O2(64) ⇔ H2(2) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.54
S298 (cal/mol*K) = -1.34
G298 (kcal/mol) = -102.14
! Template reaction: Disproportionation ! Estimated using template [H_rad;C/H2/Nd_Rrad] for rate rule [H_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+C2H5O2(64)=H2(2)+HCOOCH3(9) 3.620000e+12 0.000 0.000
119. OH(26) + HCO(31) ⇔ H2O(5) + CO(3) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -102.99
S298 (cal/mol*K) = -3.88
G298 (kcal/mol) = -101.83
! Template reaction: CO_Disproportionation ! Flux pairs: OH(26), H2O(5); HCO(31), CO(3); ! Estimated using template [O_rad;HCO] for rate rule [O_pri_rad;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation OH(26)+HCO(31)=H2O(5)+CO(3) 1.240000e+23 -3.290 2.355
121. CO(3) + HCOOH(7) ⇔ C2H2O3(65) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.2-7.5-2.9-0.5
Arrhenius(A=(0.127,'cm^3/(mol*s)'), n=3.7, Ea=(223.258,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO;RO_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.43
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 13.22
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOH(7), C2H2O3(65); CO(3), C2H2O3(65); ! Estimated using an average for rate rule [CO;RO_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+HCOOH(7)=C2H2O3(65) 1.270000e-01 3.700 53.360
122. HCO(31) + CHO2(33) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.0+6.6+6.3
Arrhenius(A=(2.48e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -96.42
S298 (cal/mol*K) = -6.62
G298 (kcal/mol) = -94.45
! Template reaction: CO_Disproportionation ! Flux pairs: CHO2(33), HCOOH(7); HCO(31), CO(3); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(31)+CHO2(33)=CO(3)+HCOOH(7) 2.480000e+23 -3.290 2.355
123. HCO(31) + HOCO(34) ⇔ CO(3) + HCOOH(7) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -82.98
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -81.28
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+HOCO(34)=CO(3)+HCOOH(7) 1.800000e+13 0.000 0.000
124. C2H2O3(66) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(66), CO(3); C2H2O3(66), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(66)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
125. C2H2O3(67) ⇔ CO(3) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.3+11.1+11.2+11.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(24.093,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -120.63
S298 (cal/mol*K) = 28.18
G298 (kcal/mol) = -129.03
! Template reaction: Retroene ! Flux pairs: C2H2O3(67), CO(3); C2H2O3(67), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O3(67)=CO(3)+HCOOH(7) 3.299140e+17 -1.733 5.758
126. CO(3) + CH3OH(8) ⇔ C2H4O2(68) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -1.50
S298 (cal/mol*K) = -35.85
G298 (kcal/mol) = 9.18
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH3OH(8), C2H4O2(68); CO(3), C2H4O2(68); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+CH3OH(8)=C2H4O2(68) 2.742000e+05 2.530 85.500
127. HCO(31) + CH3O(37) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.42
S298 (cal/mol*K) = -2.08
G298 (kcal/mol) = -88.80
! Template reaction: CO_Disproportionation ! Flux pairs: CH3O(37), CH3OH(8); HCO(31), CO(3); ! Matched reaction 4 HCO + CH3O <=> CO + CH3OH in CO_Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;HCO] ! family: CO_Disproportionation HCO(31)+CH3O(37)=CO(3)+CH3OH(8) 9.030000e+13 0.000 0.000
128. HCO(31) + CH2OH(38) ⇔ CO(3) + CH3OH(8) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training This reaction matched rate rule [C_rad/H2/O;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -80.72
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = -78.99
! Template reaction: CO_Disproportionation ! Matched reaction 11 CH2OH + HCO <=> CH3OH + CO in CO_Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;HCO] ! family: CO_Disproportionation HCO(31)+CH2OH(38)=CO(3)+CH3OH(8) 1.000000e+13 0.000 0.000
129. CO(3) + HCOOCH3(9) ⇔ C3H4O3(69) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-11.7-5.0-1.6
Arrhenius(A=(274200,'cm^3/(mol*s)'), n=2.53, Ea=(357.732,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 2.63
S298 (cal/mol*K) = -33.33
G298 (kcal/mol) = 12.56
! Template reaction: 1,2_Insertion_CO ! Flux pairs: HCOOCH3(9), C3H4O3(69); CO(3), C3H4O3(69); ! Estimated using template [CO;C_pri] for rate rule [CO;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: 1,2_Insertion_CO CO(3)+HCOOCH3(9)=C3H4O3(69) 2.742000e+05 2.530 85.500
130. HCO(31) + C2H3O2(42) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 11 used for C_rad/H2/O;HCO Exact match found for rate rule [C_rad/H2/O;HCO] Euclidian distance = 0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.67
S298 (cal/mol*K) = -6.13
G298 (kcal/mol) = -82.84
! Template reaction: CO_Disproportionation ! Flux pairs: C2H3O2(42), HCOOCH3(9); HCO(31), CO(3); ! From training reaction 11 used for C_rad/H2/O;HCO ! Exact match found for rate rule [C_rad/H2/O;HCO] ! Euclidian distance = 0 ! family: CO_Disproportionation HCO(31)+C2H3O2(42)=CO(3)+HCOOCH3(9) 1.000000e+13 0.000 0.000
131. HCO(31) + CH3OCO(43) ⇔ CO(3) + HCOOCH3(9) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -84.31
S298 (cal/mol*K) = -6.51
G298 (kcal/mol) = -82.37
! Template reaction: CO_Disproportionation ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/NonDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+CH3OCO(43)=CO(3)+HCOOCH3(9) 1.800000e+13 0.000 0.000
132. C2O4(70) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -140.09
S298 (cal/mol*K) = 19.90
G298 (kcal/mol) = -146.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(70), CO2(4); C2O4(70), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(70)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
133. C2O4(71) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.58
S298 (cal/mol*K) = 18.79
G298 (kcal/mol) = -130.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(71), CO2(4); C2O4(71), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(71)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
134. C2O4(72) ⇔ CO2(4) + CO2(4) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -134.42
S298 (cal/mol*K) = 26.68
G298 (kcal/mol) = -142.37
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2O4(72), CO2(4); C2O4(72), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2O4(72)=CO2(4)+CO2(4) 5.000000e+12 0.000 0.000
135. OH(26) + HOCO(34) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(7605.26,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -116.78
S298 (cal/mol*K) = -8.05
G298 (kcal/mol) = -114.38
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); HOCO(34), CO2(4); ! Estimated using template [O_pri_rad;O_Rrad] for rate rule [O_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation OH(26)+HOCO(34)=H2O(5)+CO2(4) 7.605261e+09 1.000 -0.595
136. OH(26) + CHO2(33) ⇔ H2O(5) + CO2(4) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.8+6.9+7.0
Arrhenius(A=(78682.3,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.22
S298 (cal/mol*K) = -8.95
G298 (kcal/mol) = -127.55
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;XH_s_Rrad] for rate rule [O_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation OH(26)+CHO2(33)=H2O(5)+CO2(4) 7.868228e+10 0.667 0.603
137. C2H2O3(73) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -95.29
S298 (cal/mol*K) = 25.30
G298 (kcal/mol) = -102.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(73), CH2O(6); C2H2O3(73), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(73)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
138. C2H2O3(74) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.45
S298 (cal/mol*K) = 28.13
G298 (kcal/mol) = -93.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(74), CH2O(6); C2H2O3(74), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(74)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
139. C2H2O3(75) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.80
S298 (cal/mol*K) = 29.34
G298 (kcal/mol) = -99.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(75), CH2O(6); C2H2O3(75), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(75)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
140. C2H2O3(76) ⇔ CO2(4) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -124.09
S298 (cal/mol*K) = 29.65
G298 (kcal/mol) = -132.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O3(76), CH2O(6); C2H2O3(76), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O3(76)=CO2(4)+CH2O(6) 5.000000e+12 0.000 0.000
141. HCO(31) + HOCO(34) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -86.44
S298 (cal/mol*K) = -9.16
G298 (kcal/mol) = -83.71
! Template reaction: Disproportionation ! Flux pairs: HCO(31), CH2O(6); HOCO(34), CO2(4); ! Estimated using template [CO_pri_rad;O_Rrad] for rate rule [CO_pri_rad;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HCO(31)+HOCO(34)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
142. HCO(31) + CHO2(33) ⇔ CO2(4) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -99.88
S298 (cal/mol*K) = -10.06
G298 (kcal/mol) = -96.88
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+CHO2(33)=CO2(4)+CH2O(6) 1.810000e+14 0.000 0.000
143. C2H2O4(77) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -108.69
S298 (cal/mol*K) = 20.89
G298 (kcal/mol) = -114.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(77), HCOOH(7); C2H2O4(77), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(77)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
144. C2H2O4(78) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.15
S298 (cal/mol*K) = 26.42
G298 (kcal/mol) = -109.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(78), HCOOH(7); C2H2O4(78), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(78)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
145. C2H2O4(79) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -110.37
S298 (cal/mol*K) = 21.66
G298 (kcal/mol) = -116.82
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(79), HCOOH(7); C2H2O4(79), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(79)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
146. C2H2O4(80) ⇔ CO2(4) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.15
S298 (cal/mol*K) = 26.50
G298 (kcal/mol) = -150.05
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H2O4(80), HCOOH(7); C2H2O4(80), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H2O4(80)=CO2(4)+HCOOH(7) 5.000000e+12 0.000 0.000
147. HOCO(34) + HOCO(34) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -96.77
S298 (cal/mol*K) = -9.89
G298 (kcal/mol) = -93.82
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCOOH(7); HOCO(34), CO2(4); ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+HOCO(34)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000
148. HOCO(34) + CHO2(33) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.3+7.6+7.7
Arrhenius(A=(270.117,'m^3/(mol*s)'), n=1.56917, Ea=(-3.90507,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation Ea raised from -3.9 to -3.9 kJ/mol.""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Rrad] for rate rule [O_rad/OneDe;O_COrad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation ! Ea raised from -3.9 to -3.9 kJ/mol. HOCO(34)+CHO2(33)=CO2(4)+HCOOH(7) 2.701166e+08 1.569 -0.933 DUPLICATE
149. HOCO(34) + CHO2(33) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -110.21
S298 (cal/mol*K) = -10.79
G298 (kcal/mol) = -106.99
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(34)+CHO2(33)=CO2(4)+HCOOH(7) 1.810000e+14 0.000 0.000 DUPLICATE
150. CHO2(33) + CHO2(33) ⇔ CO2(4) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.6+7.7
Arrhenius(A=(51.5577,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -123.65
S298 (cal/mol*K) = -11.69
G298 (kcal/mol) = -120.17
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+CHO2(33)=CO2(4)+HCOOH(7) 5.155767e+07 1.793 -1.067
151. C2H2O4(81) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+6.6+8.3+9.1
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(115.277,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -36.69
S298 (cal/mol*K) = 33.10
G298 (kcal/mol) = -46.55
! Template reaction: Retroene ! Flux pairs: C2H2O4(81), CO2(4); C2H2O4(81), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene C2H2O4(81)=CO2(4)+HCOOH(7) 6.598280e+17 -1.733 27.552
152. C2H2O4(82) ⇔ CO2(4) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(151.365,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.92
S298 (cal/mol*K) = 26.28
G298 (kcal/mol) = -23.75
! Template reaction: Retroene ! Flux pairs: C2H2O4(82), CO2(4); C2H2O4(82), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H2O4(82)=CO2(4)+HCOOH(7) 3.299140e+17 -1.733 36.177
153. CO2(4) + CH3OH(8) ⇔ C2H4O3(83) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 11.49
S298 (cal/mol*K) = -33.67
G298 (kcal/mol) = 21.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(83); CO2(4), C2H4O3(83); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(83) 6.540000e+04 2.560 76.600
154. CO2(4) + CH3OH(8) ⇔ C2H4O3(84) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 5.39
S298 (cal/mol*K) = -30.63
G298 (kcal/mol) = 14.52
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH3OH(8), C2H4O3(84); CO2(4), C2H4O3(84); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+CH3OH(8)=C2H4O3(84) 6.540000e+04 2.560 76.600
155. HOCO(34) + CH2OH(38) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.51
S298 (cal/mol*K) = -9.96
G298 (kcal/mol) = -91.54
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); HOCO(34), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+CH2OH(38)=CO2(4)+CH3OH(8) 4.820000e+12 0.000 0.000
156. HOCO(34) + CH3O(37) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -103.21
S298 (cal/mol*K) = -6.25
G298 (kcal/mol) = -101.35
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;O_Rrad] for rate rule [O_rad/NonDeC;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+CH3O(37)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
157. CHO2(33) + CH2OH(38) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -107.95
S298 (cal/mol*K) = -10.86
G298 (kcal/mol) = -104.71
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+CH2OH(38)=CO2(4)+CH3OH(8) 1.127852e+12 0.000 0.000
158. CHO2(33) + CH3O(37) ⇔ CO2(4) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.65
S298 (cal/mol*K) = -7.15
G298 (kcal/mol) = -114.52
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+CH3O(37)=CO2(4)+CH3OH(8) 2.410000e+13 0.000 0.000
159. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(85) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(0.0654,'m^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 13.29
S298 (cal/mol*K) = -36.03
G298 (kcal/mol) = 24.03
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(85); CO2(4), C3H4O4(85); ! Estimated using template [CO2;C_pri] for rate rule [CO2_Od;C_pri/NonDeO] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(85) 6.540000e+04 2.560 76.600
160. CO2(4) + HCOOCH3(9) ⇔ C3H4O4(86) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.8-10.2-4.2-1.1
Arrhenius(A=(65400,'cm^3/(mol*s)'), n=2.56, Ea=(320.494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 7.19
S298 (cal/mol*K) = -31.61
G298 (kcal/mol) = 16.61
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: HCOOCH3(9), C3H4O4(86); CO2(4), C3H4O4(86); ! Estimated using template [CO2_Cdd;C_pri] for rate rule [CO2_Cdd;C_pri/NonDeO] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: 1,3_Insertion_CO2 CO2(4)+HCOOCH3(9)=C3H4O4(86) 6.540000e+04 2.560 76.600
161. C3H4O4(87) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -109.50
S298 (cal/mol*K) = 22.88
G298 (kcal/mol) = -116.32
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(87), HCOOCH3(9); C3H4O4(87), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(87)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
162. C3H4O4(88) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.96
S298 (cal/mol*K) = 28.41
G298 (kcal/mol) = -110.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(88), HCOOCH3(9); C3H4O4(88), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(88)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
163. C3H4O4(89) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.18
S298 (cal/mol*K) = 23.65
G298 (kcal/mol) = -118.23
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(89), HCOOCH3(9); C3H4O4(89), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(89)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
164. C3H4O4(90) ⇔ CO2(4) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.96
S298 (cal/mol*K) = 28.49
G298 (kcal/mol) = -151.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3H4O4(90), HCOOCH3(9); C3H4O4(90), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3H4O4(90)=CO2(4)+HCOOCH3(9) 5.000000e+12 0.000 0.000
165. HOCO(34) + C2H3O2(42) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -98.46
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -95.39
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), HCOOCH3(9); HOCO(34), CO2(4); ! Estimated using template [C_rad/H2/O;O_Rrad] for rate rule [C_rad/H2/O;O_COrad] ! Euclidian distance = 1.0 ! family: Disproportionation HOCO(34)+C2H3O2(42)=CO2(4)+HCOOCH3(9) 4.820000e+12 0.000 0.000
166. HOCO(34) + CH3OCO(43) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -98.10
S298 (cal/mol*K) = -10.68
G298 (kcal/mol) = -94.92
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Rrad] for rate rule [CO_rad/NonDe;O_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation HOCO(34)+CH3OCO(43)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
167. CHO2(33) + C2H3O2(42) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -111.90
S298 (cal/mol*K) = -11.20
G298 (kcal/mol) = -108.56
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_s_Rrad] for rate rule [C_rad/H2/O;COpri_Orad] ! Euclidian distance = 2.0 ! family: Disproportionation CHO2(33)+C2H3O2(42)=CO2(4)+HCOOCH3(9) 1.127852e+12 0.000 0.000
168. CHO2(33) + CH3OCO(43) ⇔ CO2(4) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -111.54
S298 (cal/mol*K) = -11.58
G298 (kcal/mol) = -108.09
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;COpri_Orad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CHO2(33)+CH3OCO(43)=CO2(4)+HCOOCH3(9) 1.810000e+14 0.000 0.000
169. OH*(12) + CO2(4) ⇔ CHO3X(91) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.14
S298 (cal/mol*K) = -28.36
G298 (kcal/mol) = 16.59
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(91); OH*(12), CHO3X(91); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(91) 1.000e-01 0.000 17.462 STICK
170. OH*(12) + CO2(4) ⇔ CHO3X(92) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(351.723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 84.06
S298 (cal/mol*K) = -26.36
G298 (kcal/mol) = 91.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), CHO3X(92); OH*(12), CHO3X(92); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+CO2(4)=CHO3X(92) 1.000e-01 0.000 84.064 STICK
171. CO2(4) + HCO*(16) ⇔ C2HO3X(93) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(197.861,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 47.29
S298 (cal/mol*K) = -26.37
G298 (kcal/mol) = 55.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(93); HCO*(16), C2HO3X(93); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCO*(16)=C2HO3X(93) 1.000e-01 0.000 47.290 STICK
172. CO2(4) + HCO*(16) ⇔ C2HO3X(94) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(171.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.70
S298 (cal/mol*K) = -23.02
G298 (kcal/mol) = 47.57
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO3X(94); HCO*(16), C2HO3X(94); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 170.3 to 171.5 kJ/mol to match endothermicity of reaction. CO2(4)+HCO*(16)=C2HO3X(94) 1.000e-01 0.000 40.987 STICK
173. CO2(4) + HCOO*(17) ⇔ C2HO4X(95) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.88
S298 (cal/mol*K) = -27.84
G298 (kcal/mol) = 22.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(95); HCOO*(17), C2HO4X(95); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+HCOO*(17)=C2HO4X(95) 1.000e-01 0.000 17.462 STICK
174. CO2(4) + HCOO*(17) ⇔ C2HO4X(96) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(147.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 139.8 to 147.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.42
S298 (cal/mol*K) = -34.58
G298 (kcal/mol) = 43.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(96); HCOO*(17), C2HO4X(96); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 139.8 to 147.2 kJ/mol to match endothermicity of reaction. CO2(4)+HCOO*(17)=C2HO4X(96) 1.000e-01 0.000 35.183 STICK
175. CO2(4) + COOH*(18) ⇔ C2HO4X(97) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(76.0718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 74.4 to 76.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = -31.31
G298 (kcal/mol) = 27.11
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(97); COOH*(18), C2HO4X(97); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 74.4 to 76.1 kJ/mol to match endothermicity of reaction. CO2(4)+COOH*(18)=C2HO4X(97) 1.000e-01 0.000 18.182 STICK
176. CO2(4) + COOH*(18) ⇔ C2HO4X(98) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.40
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = 24.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), C2HO4X(98); COOH*(18), C2HO4X(98); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+COOH*(18)=C2HO4X(98) 1.000e-01 0.000 17.462 STICK
177. CO2(4) + CH3O*(20) ⇔ SX(99) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 21.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(99); CH3O*(20), SX(99); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O*(20)=SX(99) 1.000e-01 0.000 17.462 STICK
178. CO2(4) + CH3O*(20) ⇔ SX(100) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(271.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.45
S298 (cal/mol*K) = -25.55
G298 (kcal/mol) = 72.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(100); CH3O*(20), SX(100); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 269.6 to 271.4 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O*(20)=SX(100) 1.000e-01 0.000 64.874 STICK
179. CO2(4) + CH3O2*(21) ⇔ SX(101) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.75
S298 (cal/mol*K) = -34.97
G298 (kcal/mol) = 16.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(101); CH3O2*(21), SX(101); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3O2*(21)=SX(101) 1.000e-01 0.000 17.462 STICK
180. CO2(4) + CH3O2*(21) ⇔ SX(102) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(240.788,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.44
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 66.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(102); CH3O2*(21), SX(102); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 236.1 to 240.8 kJ/mol to match endothermicity of reaction. CO2(4)+CH3O2*(21)=SX(102) 1.000e-01 0.000 57.550 STICK
181. OH(26) + CH2OH(38) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training This reaction matched rate rule [O_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -89.12
S298 (cal/mol*K) = -4.82
G298 (kcal/mol) = -87.68
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH2OH(38), CH2O(6); ! Matched reaction 65 HO + CH3O <=> H2O + CH2O in Disproportionation/training ! This reaction matched rate rule [O_pri_rad;O_Csrad] ! family: Disproportionation OH(26)+CH2OH(38)=H2O(5)+CH2O(6) 2.410000e+13 0.000 0.000
182. OH(26) + CH3O(37) ⇔ H2O(5) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.6+7.7+7.8
Arrhenius(A=(27943.5,'m^3/(mol*s)'), n=1, Ea=(-2.48948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -97.82
S298 (cal/mol*K) = -1.11
G298 (kcal/mol) = -97.49
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cmethyl_Rrad] for rate rule [O_pri_rad;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation OH(26)+CH3O(37)=H2O(5)+CH2O(6) 2.794351e+10 1.000 -0.595
183. OH(26) + CH3O2(62) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.08
S298 (cal/mol*K) = -6.28
G298 (kcal/mol) = -108.21
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH3O2(62), HCOOH(7); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+CH3O2(62)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
184. OH(26) + HOCH2O(45) ⇔ H2O(5) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -116.55
S298 (cal/mol*K) = -3.81
G298 (kcal/mol) = -115.42
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+HOCH2O(45)=H2O(5)+HCOOH(7) 4.820000e+13 0.000 0.000
185. OH(26) + C2H5O2(63) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.45
S298 (cal/mol*K) = -3.47
G298 (kcal/mol) = -107.41
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); C2H5O2(63), HCOOCH3(9); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+C2H5O2(63)=H2O(5)+HCOOCH3(9) 2.410000e+13 0.000 0.000
186. OH(26) + C2H5O2(64) ⇔ H2O(5) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -117.10
S298 (cal/mol*K) = -4.03
G298 (kcal/mol) = -115.90
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;C/H2/Nd_Rrad] for rate rule [O_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+C2H5O2(64)=H2O(5)+HCOOCH3(9) 4.820000e+13 0.000 0.000
187. S(103) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -64.74
S298 (cal/mol*K) = 26.12
G298 (kcal/mol) = -72.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(103), CH2O(6); S(103), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(103)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
188. C2H4O2(40) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.17
S298 (cal/mol*K) = 31.03
G298 (kcal/mol) = -71.42
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C2H4O2(40), CH2O(6); C2H4O2(40), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C2H4O2(40)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
189. S(104) ⇔ CH2O(6) + CH2O(6) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -115.93
S298 (cal/mol*K) = 33.86
G298 (kcal/mol) = -126.02
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(104), CH2O(6); S(104), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(104)=CH2O(6)+CH2O(6) 5.000000e+12 0.000 0.000
190. CH2O(6) + CH2O(6) ⇔ S(105) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(0.11595,'cm^3/(mol*s)','*|/',5), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 52.23
S298 (cal/mol*K) = -42.90
G298 (kcal/mol) = 65.02
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(105); CH2O(6), S(105); ! Estimated using template [CO;mb_CO_2H] for rate rule [CO_2H;mb_CO_2H] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(105) 1.159500e-01 3.416 77.107
191. CH2O(6) + CH2O(6) ⇔ S(106) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -0.60
S298 (cal/mol*K) = -50.41
G298 (kcal/mol) = 14.42
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: CH2O(6), S(106); CH2O(6), S(106); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_2H] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+CH2O(6)=S(106) 1.159500e-01 3.416 77.107
192. HCO(31) + CH2OH(38) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training This reaction matched rate rule [CO_pri_rad;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -58.78
S298 (cal/mol*K) = -5.93
G298 (kcal/mol) = -57.01
! Template reaction: Disproportionation ! Flux pairs: HCO(31), CH2O(6); CH2OH(38), CH2O(6); ! Matched reaction 64 CHO + CH3O <=> CH2O-3 + CH2O in Disproportionation/training ! This reaction matched rate rule [CO_pri_rad;O_Csrad] ! family: Disproportionation HCO(31)+CH2OH(38)=CH2O(6)+CH2O(6) 1.810000e+14 0.000 0.000
193. HCO(31) + CH3O(37) ⇔ CH2O(6) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.71712e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -67.48
S298 (cal/mol*K) = -2.22
G298 (kcal/mol) = -66.82
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;Cmethyl_Orad] + [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HCO(31)+CH3O(37)=CH2O(6)+CH2O(6) 1.717117e+14 0.000 0.000
194. S(107) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.61
S298 (cal/mol*K) = 21.79
G298 (kcal/mol) = -88.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(107), HCOOH(7); S(107), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(107)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
195. S(108) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.57
S298 (cal/mol*K) = 30.29
G298 (kcal/mol) = -90.59
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(108), HCOOH(7); S(108), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(108)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
196. S(109) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.74
S298 (cal/mol*K) = 23.35
G298 (kcal/mol) = -88.70
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(109), HCOOH(7); S(109), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(109)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
197. S(110) ⇔ CH2O(6) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -131.82
S298 (cal/mol*K) = 29.47
G298 (kcal/mol) = -140.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(110), HCOOH(7); S(110), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(110)=CH2O(6)+HCOOH(7) 5.000000e+12 0.000 0.000
198. CH2O(6) + HCOOH(7) ⇔ S(111) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.09
S298 (cal/mol*K) = -39.95
G298 (kcal/mol) = 81.00
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(111); CH2O(6), S(111); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(111) 2.319000e-01 3.416 77.107
199. CH2O(6) + HCOOH(7) ⇔ S(112) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 18.97
S298 (cal/mol*K) = -41.36
G298 (kcal/mol) = 31.30
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(112); CH2O(6), S(112); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOH(7)=S(112) 2.319000e-01 3.416 77.107
200. HCO(31) + CH3O2(62) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.74
S298 (cal/mol*K) = -7.38
G298 (kcal/mol) = -77.54
! Template reaction: Disproportionation ! Flux pairs: HCO(31), HCOOH(7); CH3O2(62), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+CH3O2(62)=CH2O(6)+HCOOH(7) 3.620000e+14 0.000 0.000
201. HCO(31) + HOCH2O(45) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.21
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -84.75
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+HOCH2O(45)=CH2O(6)+HCOOH(7) 8.573997e+11 0.200 -0.100
202. HOCO(34) + CH2OH(38) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -69.11
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -67.13
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+CH2OH(38)=CH2O(6)+HCOOH(7) 1.810000e+14 0.000 0.000
203. CHO2(33) + CH2OH(38) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = -7.56
G298 (kcal/mol) = -80.30
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+CH2OH(38)=CH2O(6)+HCOOH(7) 3.415318e+13 0.000 0.000
204. HOCO(34) + CH3O(37) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -77.81
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = -76.93
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation HOCO(34)+CH3O(37)=CH2O(6)+HCOOH(7) 5.430000e+14 0.000 0.000
205. CHO2(33) + CH3O(37) ⇔ CH2O(6) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.8+8.0+8.2
Arrhenius(A=(2940.1,'m^3/(mol*s)'), n=1.39667, Ea=(-3.47621,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -91.25
S298 (cal/mol*K) = -3.85
G298 (kcal/mol) = -90.10
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cmethyl_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cmethyl_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CHO2(33)+CH3O(37)=CH2O(6)+HCOOH(7) 2.940105e+09 1.397 -0.831
206. S(113) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+6.0+7.9+8.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(130.953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -27.26
S298 (cal/mol*K) = 36.27
G298 (kcal/mol) = -38.07
! Template reaction: Retroene ! Flux pairs: S(113), CH2O(6); S(113), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(113)=CH2O(6)+HCOOH(7) 9.897420e+17 -1.733 31.299
207. C2H4O3(83) ⇔ CH2O(6) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4+1.2+4.6+6.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(213.371,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.91
S298 (cal/mol*K) = 36.97
G298 (kcal/mol) = 2.90
! Template reaction: Retroene ! Flux pairs: C2H4O3(83), CH2O(6); C2H4O3(83), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C2H4O3(83)=CH2O(6)+HCOOH(7) 3.299140e+17 -1.733 50.997
208. CH2OH(38) + CH2OH(38) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -66.85
S298 (cal/mol*K) = -6.73
G298 (kcal/mol) = -64.84
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); CH2OH(38), CH2O(6); ! Matched reaction 60 CH3O-2 + CH3O <=> CH4O + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;O_Csrad] ! family: Disproportionation CH2OH(38)+CH2OH(38)=CH2O(6)+CH3OH(8) 4.820000e+12 0.000 0.000
209. CH3O(37) + CH2OH(38) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [O_rad/NonDeC;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [O_rad/NonDeC;O_Csrad] ! family: Disproportionation CH3O(37)+CH2OH(38)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
210. CH3O(37) + CH2OH(38) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] family: Disproportionation""")
H298 (kcal/mol) = -75.55
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = -74.65
! Template reaction: Disproportionation ! Matched reaction 66 CH3O + CH3O-4 <=> CH4O-2 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_rad/H2/O;Cmethyl_Orad] ! family: Disproportionation CH3O(37)+CH2OH(38)=CH2O(6)+CH3OH(8) 2.410000e+13 0.000 0.000 DUPLICATE
211. CH3O(37) + CH3O(37) ⇔ CH2O(6) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(7.23e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.25
S298 (cal/mol*K) = 0.69
G298 (kcal/mol) = -84.46
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cmethyl_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3O(37)=CH2O(6)+CH3OH(8) 7.230000e+13 0.000 0.000
212. S(114) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.42
S298 (cal/mol*K) = 23.78
G298 (kcal/mol) = -89.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(114), HCOOCH3(9); S(114), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(114)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
213. S(115) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.38
S298 (cal/mol*K) = 32.27
G298 (kcal/mol) = -92.00
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(115), HCOOCH3(9); S(115), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(115)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
214. S(116) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.55
S298 (cal/mol*K) = 25.34
G298 (kcal/mol) = -90.10
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(116), HCOOCH3(9); S(116), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(116)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
215. S(117) ⇔ CH2O(6) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.63
S298 (cal/mol*K) = 31.46
G298 (kcal/mol) = -142.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(117), HCOOCH3(9); S(117), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(117)=CH2O(6)+HCOOCH3(9) 5.000000e+12 0.000 0.000
216. CH2O(6) + HCOOCH3(9) ⇔ S(118) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.90
S298 (cal/mol*K) = -41.94
G298 (kcal/mol) = 82.40
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(118); CH2O(6), S(118); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(118) 2.319000e-01 3.416 77.107
217. CH2O(6) + HCOOCH3(9) ⇔ S(119) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 19.78
S298 (cal/mol*K) = -43.34
G298 (kcal/mol) = 32.70
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(119); CH2O(6), S(119); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO CH2O(6)+HCOOCH3(9)=S(119) 2.319000e-01 3.416 77.107
218. HCO(31) + C2H5O2(63) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -78.11
S298 (cal/mol*K) = -4.58
G298 (kcal/mol) = -76.74
! Template reaction: Disproportionation ! Flux pairs: HCO(31), HCOOCH3(9); C2H5O2(63), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(31)+C2H5O2(63)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
219. HCO(31) + C2H5O2(64) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.76
S298 (cal/mol*K) = -5.14
G298 (kcal/mol) = -85.23
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_pri_rad;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+C2H5O2(64)=CH2O(6)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
220. CH2OH(38) + C2H3O2(42) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -70.80
S298 (cal/mol*K) = -7.07
G298 (kcal/mol) = -68.69
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H3O2(42)=CH2O(6)+HCOOCH3(9) 4.820000e+12 0.000 0.000
221. CH2OH(38) + CH3OCO(43) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.44
S298 (cal/mol*K) = -7.45
G298 (kcal/mol) = -68.22
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+CH3OCO(43)=CH2O(6)+HCOOCH3(9) 1.810000e+14 0.000 0.000
222. CH3O(37) + C2H3O2(42) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(8.67e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.50
S298 (cal/mol*K) = -3.36
G298 (kcal/mol) = -78.50
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;Cmethyl_Rrad] for rate rule [C_rad/H2/O;Cmethyl_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+C2H3O2(42)=CH2O(6)+HCOOCH3(9) 8.670000e+12 0.000 0.000
223. CH3O(37) + CH3OCO(43) ⇔ CH2O(6) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.7+8.7+8.7+8.7
Arrhenius(A=(5.43e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -79.14
S298 (cal/mol*K) = -3.74
G298 (kcal/mol) = -78.03
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cmethyl_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3O(37)+CH3OCO(43)=CH2O(6)+HCOOCH3(9) 5.430000e+14 0.000 0.000
225. OH*(12) + CH2O(6) ⇔ CH3O2X(46) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.347,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 54.50
S298 (cal/mol*K) = -31.47
G298 (kcal/mol) = 63.88
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), CH3O2X(46); OH*(12), CH3O2X(46); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 228.0 to 231.3 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O(6)=CH3O2X(46) 5.000e-02 0.000 55.293 STICK
226. HCO*(16) + CH2O(6) ⇔ SX(120) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.114,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 24.64
S298 (cal/mol*K) = -39.55
G298 (kcal/mol) = 36.43
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(120); HCO*(16), SX(120); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 103.1 to 104.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH2O(6)=SX(120) 5.000e-02 0.000 24.884 STICK
227. HCO*(16) + CH2O(6) ⇔ SX(55) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.94
S298 (cal/mol*K) = -40.01
G298 (kcal/mol) = 9.98
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(55); HCO*(16), SX(55); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCO*(16)+CH2O(6)=SX(55) 5.000e-02 0.000 17.462 STICK
228. HCOO*(17) + CH2O(6) ⇔ SX(121) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -19.89
S298 (cal/mol*K) = -38.39
G298 (kcal/mol) = -8.45
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(121); HCOO*(17), SX(121); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+CH2O(6)=SX(121) 5.000e-02 0.000 17.462 STICK
229. HCOO*(17) + CH2O(6) ⇔ SX(122) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(104.152,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 96.6 to 104.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 23.09
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 34.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(122); HCOO*(17), SX(122); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 96.6 to 104.2 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O(6)=SX(122) 5.000e-02 0.000 24.893 STICK
230. COOH*(18) + CH2O(6) ⇔ SX(123) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -3.96
S298 (cal/mol*K) = -41.89
G298 (kcal/mol) = 8.52
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(123); COOH*(18), SX(123); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(123) 5.000e-02 0.000 17.462 STICK
231. COOH*(18) + CH2O(6) ⇔ SX(124) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -25.69
S298 (cal/mol*K) = -45.73
G298 (kcal/mol) = -12.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(124); COOH*(18), SX(124); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+CH2O(6)=SX(124) 5.000e-02 0.000 17.462 STICK
232. CH2O(6) + CH3O*(20) ⇔ SX(125) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -5.66
S298 (cal/mol*K) = -28.18
G298 (kcal/mol) = 2.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(125); CH3O*(20), SX(125); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O*(20)=SX(125) 5.000e-02 0.000 17.462 STICK
233. CH2O(6) + CH3O*(20) ⇔ SX(126) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(237.898,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.28
S298 (cal/mol*K) = -29.77
G298 (kcal/mol) = 65.15
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(126); CH3O*(20), SX(126); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 235.5 to 237.9 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O*(20)=SX(126) 5.000e-02 0.000 56.859 STICK
234. CH2O(6) + CH3O2*(21) ⇔ SX(127) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -13.83
S298 (cal/mol*K) = -38.83
G298 (kcal/mol) = -2.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(127); CH3O2*(21), SX(127); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3O2*(21)=SX(127) 5.000e-02 0.000 17.462 STICK
235. CH2O(6) + CH3O2*(21) ⇔ SX(128) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(197.735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.11
S298 (cal/mol*K) = -36.85
G298 (kcal/mol) = 57.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(128); CH3O2*(21), SX(128); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 192.9 to 197.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH3O2*(21)=SX(128) 5.000e-02 0.000 47.260 STICK
236. S(129) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -98.47
S298 (cal/mol*K) = 20.22
G298 (kcal/mol) = -104.50
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(129), HCOOH(7); S(129), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(129)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
237. S(130) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.14
S298 (cal/mol*K) = 22.61
G298 (kcal/mol) = -107.88
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(130), HCOOH(7); S(130), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(130)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
238. S(131) ⇔ HCOOH(7) + HCOOH(7) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -149.88
S298 (cal/mol*K) = 26.33
G298 (kcal/mol) = -157.73
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(131), HCOOH(7); S(131), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(131)=HCOOH(7)+HCOOH(7) 5.000000e+12 0.000 0.000
239. HCOOH(7) + HCOOH(7) ⇔ S(132) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.6-8.7-5.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(362.647,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.96
S298 (cal/mol*K) = -39.76
G298 (kcal/mol) = 97.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(132); HCOOH(7), S(132); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 359.7 to 362.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOH(7)=S(132) 1.159500e-01 3.416 86.675
240. HCOOH(7) + HCOOH(7) ⇔ S(133) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 38.54
S298 (cal/mol*K) = -37.81
G298 (kcal/mol) = 49.81
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOH(7), S(133); HCOOH(7), S(133); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOH(7)=S(133) 1.159500e-01 3.416 77.107
241. HOCO(34) + CH3O2(62) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.07
S298 (cal/mol*K) = -8.11
G298 (kcal/mol) = -87.65
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCOOH(7); CH3O2(62), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+CH3O2(62)=HCOOH(7)+HCOOH(7) 3.620000e+14 0.000 0.000
242. HOCO(34) + HOCH2O(45) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.54
S298 (cal/mol*K) = -5.64
G298 (kcal/mol) = -94.86
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+HOCH2O(45)=HCOOH(7)+HCOOH(7) 8.573997e+11 0.200 -0.100
243. CHO2(33) + CH3O2(62) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.8+7.8+7.8
Arrhenius(A=(6.83064e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -103.51
S298 (cal/mol*K) = -9.01
G298 (kcal/mol) = -100.82
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+CH3O2(62)=HCOOH(7)+HCOOH(7) 6.830637e+13 0.000 0.000
244. CHO2(33) + HOCH2O(45) ⇔ HCOOH(7) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -109.98
S298 (cal/mol*K) = -6.54
G298 (kcal/mol) = -108.04
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+HOCH2O(45)=HCOOH(7)+HCOOH(7) 9.640000e+13 0.000 0.000
245. S(134) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.6+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(100.884,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.04
S298 (cal/mol*K) = 37.56
G298 (kcal/mol) = -57.23
! Template reaction: Retroene ! Flux pairs: S(134), HCOOH(7); S(134), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(134)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 24.112
246. S(135) ⇔ HCOOH(7) + HCOOH(7) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.8+3.7+6.3+7.6
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(171.338,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -5.65
S298 (cal/mol*K) = 30.67
G298 (kcal/mol) = -14.80
! Template reaction: Retroene ! Flux pairs: S(135), HCOOH(7); S(135), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(135)=HCOOH(7)+HCOOH(7) 6.598280e+17 -1.733 40.951
247. CH2OH(38) + CH3O2(62) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -87.81
S298 (cal/mol*K) = -8.18
G298 (kcal/mol) = -85.37
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); CH3O2(62), HCOOH(7); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+CH3O2(62)=HCOOH(7)+CH3OH(8) 9.640000e+12 0.000 0.000
248. CH3O(37) + CH3O2(62) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.51
S298 (cal/mol*K) = -4.47
G298 (kcal/mol) = -95.18
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+CH3O2(62)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
249. CH2OH(38) + HOCH2O(45) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.28
S298 (cal/mol*K) = -5.71
G298 (kcal/mol) = -92.58
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+HOCH2O(45)=HCOOH(7)+CH3OH(8) 9.640000e+11 0.000 0.000
250. CH3O(37) + HOCH2O(45) ⇔ HCOOH(7) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.98
S298 (cal/mol*K) = -2.00
G298 (kcal/mol) = -102.39
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+HOCH2O(45)=HCOOH(7)+CH3OH(8) 4.820000e+13 0.000 0.000
251. S(136) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -99.28
S298 (cal/mol*K) = 20.83
G298 (kcal/mol) = -105.49
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(136), HCOOCH3(9); S(136), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(136)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
252. S(137) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(137), HCOOCH3(9); S(137), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(137)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
253. S(138) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -101.95
S298 (cal/mol*K) = 24.60
G298 (kcal/mol) = -109.28
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(138), HCOOCH3(9); S(138), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(138)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
254. S(139) ⇔ HCOOH(7) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -150.69
S298 (cal/mol*K) = 28.31
G298 (kcal/mol) = -159.13
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(139), HCOOCH3(9); S(139), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(139)=HCOOH(7)+HCOOCH3(9) 5.000000e+12 0.000 0.000
255. HCOOH(7) + HCOOCH3(9) ⇔ S(140) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.6-15.5-8.5-4.9
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(365.657,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.77
S298 (cal/mol*K) = -40.37
G298 (kcal/mol) = 98.80
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(140); HCOOH(7), S(140); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 363.0 to 365.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+HCOOCH3(9)=S(140) 2.319000e-01 3.416 87.394
256. HCOOH(7) + HCOOCH3(9) ⇔ S(141) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 39.35
S298 (cal/mol*K) = -37.05
G298 (kcal/mol) = 50.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(141); HCOOH(7), S(141); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOH(7)+HCOOCH3(9)=S(141) 2.319000e-01 3.416 77.107
257. HOCO(34) + C2H5O2(63) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -88.44
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = -86.85
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCOOCH3(9); C2H5O2(63), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+C2H5O2(63)=HCOOH(7)+HCOOCH3(9) 1.810000e+14 0.000 0.000
258. HOCO(34) + C2H5O2(64) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.09
S298 (cal/mol*K) = -5.87
G298 (kcal/mol) = -95.34
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+C2H5O2(64)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
259. CHO2(33) + C2H5O2(63) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.88
S298 (cal/mol*K) = -6.21
G298 (kcal/mol) = -100.03
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+C2H5O2(63)=HCOOH(7)+HCOOCH3(9) 3.415318e+13 0.000 0.000
260. CHO2(33) + C2H5O2(64) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(9.64e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -110.53
S298 (cal/mol*K) = -6.77
G298 (kcal/mol) = -108.51
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/OneDe;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+C2H5O2(64)=HCOOH(7)+HCOOCH3(9) 9.640000e+13 0.000 0.000
261. CH3O2(62) + C2H3O2(42) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(9.64e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.76
S298 (cal/mol*K) = -8.52
G298 (kcal/mol) = -89.22
! Template reaction: Disproportionation ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(62)+C2H3O2(42)=HCOOH(7)+HCOOCH3(9) 9.640000e+12 0.000 0.000
262. CH3O2(62) + CH3OCO(43) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -91.40
S298 (cal/mol*K) = -8.90
G298 (kcal/mol) = -88.75
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O2(62)+CH3OCO(43)=HCOOH(7)+HCOOCH3(9) 3.620000e+14 0.000 0.000
263. HOCH2O(45) + C2H3O2(42) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.23
S298 (cal/mol*K) = -6.05
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+C2H3O2(42)=HCOOH(7)+HCOOCH3(9) 9.640000e+11 0.000 0.000
264. HOCH2O(45) + CH3OCO(43) ⇔ HCOOH(7) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -97.87
S298 (cal/mol*K) = -6.43
G298 (kcal/mol) = -95.96
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCH2O(45)+CH3OCO(43)=HCOOH(7)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
265. S(142) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+7.4+8.8+9.5
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(99.6903,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -46.85
S298 (cal/mol*K) = 39.54
G298 (kcal/mol) = -58.64
! Template reaction: Retroene ! Flux pairs: S(142), HCOOCH3(9); S(142), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(142)=HCOOH(7)+HCOOCH3(9) 6.598280e+17 -1.733 23.827
266. S(143) ⇔ HCOOH(7) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+3.5+6.1+7.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(169.709,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -6.47
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -15.79
! Template reaction: Retroene ! Flux pairs: S(143), HCOOCH3(9); S(143), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(143)=HCOOH(7)+HCOOCH3(9) 3.299140e+17 -1.733 40.561
267. H*(10) + HCOOH(7) ⇔ CH3O2X(47) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.21
S298 (cal/mol*K) = -26.35
G298 (kcal/mol) = 24.06
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), CH3O2X(47); H*(10), CH3O2X(47); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOH(7)=CH3O2X(47) 5.000e-02 0.000 17.462 STICK
268. OH*(12) + HCOOH(7) ⇔ SX(144) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.27
S298 (cal/mol*K) = -24.23
G298 (kcal/mol) = 14.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(144); OH*(12), SX(144); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(144) 5.000e-02 0.000 17.462 STICK
269. OH*(12) + HCOOH(7) ⇔ SX(145) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(304.292,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.73
S298 (cal/mol*K) = -24.66
G298 (kcal/mol) = 80.08
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(145); OH*(12), SX(145); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOH(7)=SX(145) 5.000e-02 0.000 72.728 STICK
270. HCO*(16) + HCOOH(7) ⇔ SX(146) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(110.71,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.36
S298 (cal/mol*K) = -25.63
G298 (kcal/mol) = 34.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(146); HCO*(16), SX(146); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 110.3 to 110.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(146) 5.000e-02 0.000 26.460 STICK
271. HCO*(16) + HCOOH(7) ⇔ SX(147) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.5615,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 17.28
S298 (cal/mol*K) = -30.66
G298 (kcal/mol) = 26.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(147); HCO*(16), SX(147); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 73.1 to 73.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOH(7)=SX(147) 5.000e-02 0.000 17.582 STICK
272. HCOO*(17) + HCOOH(7) ⇔ SX(148) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -30.72
G298 (kcal/mol) = 8.83
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(148); HCOO*(17), SX(148); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOH(7)=SX(148) 5.000e-02 0.000 17.462 STICK
273. HCOO*(17) + HCOOH(7) ⇔ SX(149) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(177.026,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 172.2 to 177.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.15
S298 (cal/mol*K) = -34.40
G298 (kcal/mol) = 51.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(149); HCOO*(17), SX(149); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 172.2 to 177.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOH(7)=SX(149) 5.000e-02 0.000 42.310 STICK
274. COOH*(18) + HCOOH(7) ⇔ SX(150) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.87
S298 (cal/mol*K) = -30.76
G298 (kcal/mol) = 4.29
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(150); COOH*(18), SX(150); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(150) 5.000e-02 0.000 17.462 STICK
275. COOH*(18) + HCOOH(7) ⇔ SX(151) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -7.03
S298 (cal/mol*K) = -35.66
G298 (kcal/mol) = 3.60
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(151); COOH*(18), SX(151); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOH(7)=SX(151) 5.000e-02 0.000 17.462 STICK
276. HCOOH(7) + CH3O*(20) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.74
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = 20.54
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(152); CH3O*(20), SX(152); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(152) 5.000e-02 0.000 17.462 STICK
277. HCOOH(7) + CH3O*(20) ⇔ SX(153) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(301.99,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.18
S298 (cal/mol*K) = -25.37
G298 (kcal/mol) = 79.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(153); CH3O*(20), SX(153); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O*(20)=SX(153) 5.000e-02 0.000 72.177 STICK
278. HCOOH(7) + CH3O2*(21) ⇔ SX(154) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 5.74
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = 15.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(154); CH3O2*(21), SX(154); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3O2*(21)=SX(154) 5.000e-02 0.000 17.462 STICK
279. HCOOH(7) + CH3O2*(21) ⇔ SX(155) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(270.609,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.17
S298 (cal/mol*K) = -33.71
G298 (kcal/mol) = 74.21
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(155); CH3O2*(21), SX(155); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 268.5 to 270.6 kJ/mol to match endothermicity of reaction. HCOOH(7)+CH3O2*(21)=SX(155) 5.000e-02 0.000 64.677 STICK
280. CH2OH(38) + C2H5O2(63) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -86.18
S298 (cal/mol*K) = -5.38
G298 (kcal/mol) = -84.57
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); C2H5O2(63), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+C2H5O2(63)=CH3OH(8)+HCOOCH3(9) 4.820000e+12 0.000 0.000
281. CH2OH(38) + C2H5O2(64) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.83
S298 (cal/mol*K) = -5.94
G298 (kcal/mol) = -93.06
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+C2H5O2(64)=CH3OH(8)+HCOOCH3(9) 9.640000e+11 0.000 0.000
282. CH3O(37) + C2H5O2(63) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -94.88
S298 (cal/mol*K) = -1.67
G298 (kcal/mol) = -94.38
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(37)+C2H5O2(63)=CH3OH(8)+HCOOCH3(9) 2.410000e+13 0.000 0.000
283. CH3O(37) + C2H5O2(64) ⇔ CH3OH(8) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.53
S298 (cal/mol*K) = -2.23
G298 (kcal/mol) = -102.86
! Template reaction: Disproportionation ! Estimated using template [O_rad;C/H2/Nd_Rrad] for rate rule [O_rad/NonDeC;C/H2/Nd_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+C2H5O2(64)=CH3OH(8)+HCOOCH3(9) 4.820000e+13 0.000 0.000
284. S(156) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -100.09
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -107.30
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(156), HCOOCH3(9); S(156), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(156)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
285. S(157) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.76
S298 (cal/mol*K) = 26.59
G298 (kcal/mol) = -110.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(157), HCOOCH3(9); S(157), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(157)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
286. S(158) ⇔ HCOOCH3(9) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -151.50
S298 (cal/mol*K) = 30.30
G298 (kcal/mol) = -160.53
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(158), HCOOCH3(9); S(158), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(158)=HCOOCH3(9)+HCOOCH3(9) 5.000000e+12 0.000 0.000
287. HCOOCH3(9) + HCOOCH3(9) ⇔ S(159) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.9-8.9-5.3
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(368.667,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 87.58
S298 (cal/mol*K) = -43.73
G298 (kcal/mol) = 100.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(159); HCOOCH3(9), S(159); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO_HNd] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO ! Ea raised from 366.4 to 368.7 kJ/mol to match endothermicity of reaction. HCOOCH3(9)+HCOOCH3(9)=S(159) 1.159500e-01 3.416 88.113
288. HCOOCH3(9) + HCOOCH3(9) ⇔ S(160) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] Euclidian distance = 2.23606797749979 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 40.16
S298 (cal/mol*K) = -41.79
G298 (kcal/mol) = 52.61
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: HCOOCH3(9), S(160); HCOOCH3(9), S(160); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC_HNd] ! Euclidian distance = 2.23606797749979 ! family: 2+2_cycloaddition_CO HCOOCH3(9)+HCOOCH3(9)=S(160) 1.159500e-01 3.416 77.107
289. C2H3O2(42) + C2H5O2(63) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -90.12
S298 (cal/mol*K) = -5.72
G298 (kcal/mol) = -88.42
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), HCOOCH3(9); C2H5O2(63), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation C2H3O2(42)+C2H5O2(63)=HCOOCH3(9)+HCOOCH3(9) 4.820000e+12 0.000 0.000
290. C2H3O2(42) + C2H5O2(64) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.0+6.0
Arrhenius(A=(9.64e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.77
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = -96.90
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;C/H2/Nd_Rrad] for rate rule [C_rad/H2/O;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation C2H3O2(42)+C2H5O2(64)=HCOOCH3(9)+HCOOCH3(9) 9.640000e+11 0.000 0.000
291. CH3OCO(43) + C2H5O2(63) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -6.10
G298 (kcal/mol) = -87.95
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3OCO(43)+C2H5O2(63)=HCOOCH3(9)+HCOOCH3(9) 1.810000e+14 0.000 0.000
292. CH3OCO(43) + C2H5O2(64) ⇔ HCOOCH3(9) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.6+6.6+6.6
Arrhenius(A=(857400,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] Euclidian distance = 3.1622776601683795 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -98.42
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -96.43
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [CO_rad/NonDe;C/H2/Nd_Orad] ! Euclidian distance = 3.1622776601683795 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3OCO(43)+C2H5O2(64)=HCOOCH3(9)+HCOOCH3(9) 8.573997e+11 0.200 -0.100
293. H*(10) + HCOOCH3(9) ⇔ SX(125) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 13.53
S298 (cal/mol*K) = -29.76
G298 (kcal/mol) = 22.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(125); H*(10), SX(125); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(125) 5.000e-02 0.000 17.462 STICK
294. H*(10) + HCOOCH3(9) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] Euclidian distance = 1.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.57
S298 (cal/mol*K) = -29.16
G298 (kcal/mol) = 23.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(161); H*(10), SX(161); ! Estimated using template [Adsorbate1;R=R] for rate rule [*H;R=R] ! Euclidian distance = 1.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond H*(10)+HCOOCH3(9)=SX(161) 5.000e-02 0.000 17.462 STICK
295. OH*(12) + HCOOCH3(9) ⇔ SX(152) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.08
S298 (cal/mol*K) = -24.84
G298 (kcal/mol) = 15.48
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(152); OH*(12), SX(152); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(152) 5.000e-02 0.000 17.462 STICK
296. OH*(12) + HCOOCH3(9) ⇔ SX(162) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(299.287,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 71.53
S298 (cal/mol*K) = -28.83
G298 (kcal/mol) = 80.12
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(162); OH*(12), SX(162); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond OH*(12)+HCOOCH3(9)=SX(162) 5.000e-02 0.000 71.531 STICK
297. HCO*(16) + HCOOCH3(9) ⇔ SX(163) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(113.72,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.17
S298 (cal/mol*K) = -27.62
G298 (kcal/mol) = 35.40
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(163); HCO*(16), SX(163); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 113.7 to 113.7 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(163) 5.000e-02 0.000 27.180 STICK
298. HCO*(16) + HCOOCH3(9) ⇔ SX(164) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.5713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 18.09
S298 (cal/mol*K) = -32.65
G298 (kcal/mol) = 27.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(164); HCO*(16), SX(164); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 75.7 to 76.6 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOOCH3(9)=SX(164) 5.000e-02 0.000 18.301 STICK
299. HCOO*(17) + HCOOCH3(9) ⇔ SX(165) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 0.49
S298 (cal/mol*K) = -32.70
G298 (kcal/mol) = 10.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(165); HCOO*(17), SX(165); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOO*(17)+HCOOCH3(9)=SX(165) 5.000e-02 0.000 17.462 STICK
300. HCOO*(17) + HCOOCH3(9) ⇔ SX(166) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(180.036,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 175.6 to 180.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.96
S298 (cal/mol*K) = -36.38
G298 (kcal/mol) = 52.80
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(166); HCOO*(17), SX(166); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 175.6 to 180.0 kJ/mol to match endothermicity of reaction. HCOO*(17)+HCOOCH3(9)=SX(166) 5.000e-02 0.000 43.030 STICK
301. COOH*(18) + HCOOCH3(9) ⇔ SX(167) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -4.06
S298 (cal/mol*K) = -32.75
G298 (kcal/mol) = 5.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(167); COOH*(18), SX(167); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(167) 5.000e-02 0.000 17.462 STICK
302. COOH*(18) + HCOOCH3(9) ⇔ SX(168) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.22
S298 (cal/mol*K) = -37.65
G298 (kcal/mol) = 5.00
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(168); COOH*(18), SX(168); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond COOH*(18)+HCOOCH3(9)=SX(168) 5.000e-02 0.000 17.462 STICK
303. CH3O*(20) + HCOOCH3(9) ⇔ SX(169) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 14.55
S298 (cal/mol*K) = -26.18
G298 (kcal/mol) = 22.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(169); CH3O*(20), SX(169); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(169) 5.000e-02 0.000 17.462 STICK
304. CH3O*(20) + HCOOCH3(9) ⇔ SX(170) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(305.381,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.99
S298 (cal/mol*K) = -27.36
G298 (kcal/mol) = 81.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(170); CH3O*(20), SX(170); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O*(20)+HCOOCH3(9)=SX(170) 5.000e-02 0.000 72.988 STICK
305. CH3O2*(21) + HCOOCH3(9) ⇔ SX(171) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 6.55
S298 (cal/mol*K) = -33.14
G298 (kcal/mol) = 16.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(171); CH3O2*(21), SX(171); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3O2*(21)+HCOOCH3(9)=SX(171) 5.000e-02 0.000 17.462 STICK
306. CH3O2*(21) + HCOOCH3(9) ⇔ SX(172) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(273.619,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 64.98
S298 (cal/mol*K) = -35.70
G298 (kcal/mol) = 75.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(172); CH3O2*(21), SX(172); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 271.9 to 273.6 kJ/mol to match endothermicity of reaction. CH3O2*(21)+HCOOCH3(9)=SX(172) 5.000e-02 0.000 65.397 STICK
311. H*(10) + COOH*(18) ⇔ X(1) + SX(175) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(134.152,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 32.06
S298 (cal/mol*K) = -9.64
G298 (kcal/mol) = 34.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), SX(175); COOH*(18), SX(175); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+COOH*(18)=X(1)+SX(175) 7.620000e+20 0.000 32.063
314. X(1) + X(1) + CH4O2(176) ⇔ H*(10) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(42.3492,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.03
S298 (cal/mol*K) = -31.72
G298 (kcal/mol) = 19.49
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(176), H*(10); CH4O2(176), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-H;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 42.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH4O2(176)=H*(10)+CH3O2*(21) 1.600e-02 0.000 10.122 STICK
315. O2X2(177) ⇔ O*(11) + O*(11) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -49.19
S298 (cal/mol*K) = -1.94
G298 (kcal/mol) = -48.61
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: O2X2(177), O*(11); O2X2(177), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation O2X2(177)=O*(11)+O*(11) 8.960000e+10 0.422 0.000
316. X(1) + HO2X(178) ⇔ O*(11) + OH*(12) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -50.09
S298 (cal/mol*K) = -6.33
G298 (kcal/mol) = -48.21
! Template reaction: Surface_Dissociation ! Flux pairs: HO2X(178), OH*(12); HO2X(178), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HO2X(178)=O*(11)+OH*(12) 2.551045e+21 0.000 24.790
318. O*(11) + H2O*(13) ⇔ H*(10) + HO2X(178) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+2.6+7.7+10.3
SurfaceArrhenius(A=(4.87241e+15,'m^2/(mol*s)'), n=0.639876, Ea=(287.531,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.72
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = 70.65
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW O*(11)+H2O*(13)=H*(10)+HO2X(178) 4.872411e+19 0.640 68.722
321. X(1) + CHO3X(179) ⇔ O*(11) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -88.38
S298 (cal/mol*K) = 0.75
G298 (kcal/mol) = -88.60
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(179), HCOO*(17); CHO3X(179), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(179)=O*(11)+HCOO*(17) 2.551045e+21 0.000 24.790
322. HO2X(178) + CO*(14) ⇔ O*(11) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.36
S298 (cal/mol*K) = 3.20
G298 (kcal/mol) = -39.31
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(178), COOH*(18); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(178)+CO*(14)=O*(11)+COOH*(18) 1.390000e+21 0.101 4.541
323. X(1) + CHO3X(91) ⇔ O*(11) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.5+15.3+15.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(47.4788,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 11.35
S298 (cal/mol*K) = -0.64
G298 (kcal/mol) = 11.54
! Template reaction: Surface_Dissociation ! Flux pairs: CHO3X(91), COOH*(18); CHO3X(91), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHO3X(91)=O*(11)+COOH*(18) 8.733000e+20 0.000 11.348
326. X(1) + SX(180) ⇔ O*(11) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -89.73
S298 (cal/mol*K) = -8.59
G298 (kcal/mol) = -87.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(180), CH3O*(20); SX(180), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(180)=O*(11)+CH3O*(20) 2.551045e+21 0.000 24.790
327. X(1) + SX(181) ⇔ O*(11) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -84.28
S298 (cal/mol*K) = -2.20
G298 (kcal/mol) = -83.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(181), CH3O2*(21); SX(181), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(181)=O*(11)+CH3O2*(21) 2.551045e+21 0.000 24.790
330. O*(11) + CH3OH*(22) ⇔ HO2X(178) + CH3X(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.9+4.9+9.9+12.4
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(285.197,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 68.16
S298 (cal/mol*K) = 0.61
G298 (kcal/mol) = 67.98
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;*=O] for rate rule [C-OH;*=O] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=HO2X(178)+CH3X(53) 1.405000e+24 -0.101 68.164
333. O*(11) + CH3OH*(22) ⇔ H*(10) + SX(180) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.1-5.3+2.3+6.2
SurfaceArrhenius(A=(2.43621e+15,'m^2/(mol*s)'), n=0.639876, Ea=(433.089,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=O] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 103.51
S298 (cal/mol*K) = -2.46
G298 (kcal/mol) = 104.24
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=O] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW O*(11)+CH3OH*(22)=H*(10)+SX(180) 2.436205e+19 0.640 103.511
334. X(1) + X(1) + H2O2(30) ⇔ OH*(12) + OH*(12) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -51.05
S298 (cal/mol*K) = -38.38
G298 (kcal/mol) = -39.62
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: H2O2(30), OH*(12); H2O2(30), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+H2O2(30)=OH*(12)+OH*(12) 1.600e-02 0.000 0.000 STICK
335. OH*(12) + CO*(14) ⇔ X(1) + CHO2X(182) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.0+0.3+6.1+8.9
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(330.943,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 330.4 to 330.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.98
S298 (cal/mol*K) = -6.47
G298 (kcal/mol) = 80.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), CHO2X(182); CO*(14), CHO2X(182); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 330.4 to 330.9 kJ/mol to match endothermicity of reaction. OH*(12)+CO*(14)=X(1)+CHO2X(182) 3.799000e+21 0.000 79.097
336. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(91) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+11.4+12.6+13.2
SurfaceArrhenius(A=(9.32788e+15,'m^2/(mol*s)'), n=-0.257599, Ea=(73.2678,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 1.67
S298 (cal/mol*K) = -5.83
G298 (kcal/mol) = 3.41
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(91); CO2*(15), CHO3X(91); ! Estimated using template [O=C;HO*] for rate rule [O=C=O;HO*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW OH*(12)+CO2*(15)=X(1)+CHO3X(91) 9.327880e+19 -0.258 17.511
337. OH*(12) + CO2*(15) ⇔ X(1) + CHO3X(92) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.5+0.4+5.9+8.7
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(325.003,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 324.7 to 325.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.59
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = 78.74
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CHO3X(92); CO2*(15), CHO3X(92); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;HO*] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 324.7 to 325.0 kJ/mol to match endothermicity of reaction. OH*(12)+CO2*(15)=X(1)+CHO3X(92) 7.849146e+22 -0.517 77.678
340. OH*(12) + HCO*(16) ⇔ X(1) + SX(183) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.5-5.3+2.1+5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(424.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 101.39
S298 (cal/mol*K) = -4.84
G298 (kcal/mol) = 102.83
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(183); HCO*(16), SX(183); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 424.2 to 424.6 kJ/mol to match endothermicity of reaction. OH*(12)+HCO*(16)=X(1)+SX(183) 7.620000e+20 0.000 101.470
341. X(1) + X(1) + CH2O3(184) ⇔ OH*(12) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -42.53
S298 (cal/mol*K) = -31.21
G298 (kcal/mol) = -33.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(184), HCOO*(17); CH2O3(184), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH2O3(184)=OH*(12)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
342. X(1) + X(1) + CH2O3(185) ⇔ OH*(12) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(126.558,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.87
S298 (cal/mol*K) = -27.65
G298 (kcal/mol) = 39.11
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH2O3(185), COOH*(18); CH2O3(185), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 126.6 kJ/mol to match endothermicity of reaction. X(1)+X(1)+CH2O3(185)=OH*(12)+COOH*(18) 1.600e-02 0.000 30.248 STICK
343. OH*(12) + COOH*(18) ⇔ X(1) + SX(186) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.9-2.5+3.9+7.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(371.457,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 370.6 to 371.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.58
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = 90.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(186); COOH*(18), SX(186); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 370.6 to 371.5 kJ/mol to match endothermicity of reaction. OH*(12)+COOH*(18)=X(1)+SX(186) 7.620000e+20 0.000 88.780
345. OH*(12) + CH2O*(19) ⇔ X(1) + CH3O2X(46) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.8+4.9+9.7+12.2
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(280.552,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] Euclidian distance = 2.0 family: Surface_Addition_Single_vdW Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.99
S298 (cal/mol*K) = -12.01
G298 (kcal/mol) = 70.56
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: OH*(12), CH3O2X(46); CH2O*(19), CH3O2X(46); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;HO*] ! Euclidian distance = 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 280.3 to 280.6 kJ/mol to match endothermicity of reaction. OH*(12)+CH2O*(19)=X(1)+CH3O2X(46) 3.234000e+23 0.000 67.054
348. X(1) + X(1) + CH4O2(187) ⇔ OH*(12) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -53.75
S298 (cal/mol*K) = -37.98
G298 (kcal/mol) = -42.43
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(187), CH3O*(20); CH4O2(187), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(187)=OH*(12)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
349. X(1) + X(1) + CH4O3(188) ⇔ OH*(12) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -46.49
S298 (cal/mol*K) = -33.41
G298 (kcal/mol) = -36.53
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O3(188), CH3O2*(21); CH4O3(188), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O3(188)=OH*(12)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
354. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(91) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.30
S298 (cal/mol*K) = -18.63
G298 (kcal/mol) = 25.85
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(91) 2.278927e+14 1.299 34.069
355. H2O*(13) + CO2*(15) ⇔ H*(10) + CHO3X(92) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.2-6.8+0.5+4.1
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(402.588,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 96.22
S298 (cal/mol*K) = -16.64
G298 (kcal/mol) = 101.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CO2*(15)=H*(10)+CHO3X(92) 2.278927e+14 1.299 96.221
359. H2O*(13) + CH2O*(19) ⇔ H*(10) + CH3O2X(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-4.8+1.7+5.0
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(358.205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.61
S298 (cal/mol*K) = -24.81
G298 (kcal/mol) = 93.01
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW H2O*(13)+CH2O*(19)=H*(10)+CH3O2X(46) 1.139463e+14 1.299 85.613
360. SX(189) ⇔ CO*(14) + CO*(14) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -30.74
G298 (kcal/mol) = -97.24
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(189), CO*(14); SX(189), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(189)=CO*(14)+CO*(14) 8.960000e+10 0.422 0.000
361. X(1) + SX(190) ⇔ CO*(14) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -42.15
S298 (cal/mol*K) = -4.29
G298 (kcal/mol) = -40.88
! Template reaction: Surface_Dissociation ! Flux pairs: SX(190), HCO*(16); SX(190), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(190)=CO*(14)+HCO*(16) 7.359755e+22 -0.106 6.489
362. CO*(14) + HCO*(16) ⇔ X(1) + SX(191) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.3-18.8-6.7-0.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(697.263,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 166.65
S298 (cal/mol*K) = -40.94
G298 (kcal/mol) = 178.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(191); CO*(14), SX(191); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+HCO*(16)=X(1)+SX(191) 3.799000e+21 0.000 166.650
363. O*(11) + SX(190) ⇔ CO*(14) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -27.51
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -28.35
! Template reaction: Surface_Abstraction ! Flux pairs: SX(190), HCOO*(17); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(190)=CO*(14)+HCOO*(17) 3.298000e+21 0.000 0.000
364. X(1) + C2HO3X(94) ⇔ CO*(14) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.31
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -15.81
! Template reaction: Surface_Dissociation ! Flux pairs: C2HO3X(94), HCOO*(17); C2HO3X(94), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+C2HO3X(94)=CO*(14)+HCOO*(17) 1.460000e+24 -0.213 12.978
365. CO*(14) + HCOO*(17) ⇔ X(1) + SX(192) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.5+5.1+9.2+11.3
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(239.679,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 235.7 to 239.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.32
S298 (cal/mol*K) = 4.69
G298 (kcal/mol) = 54.93
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(192); CO*(14), SX(192); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 235.7 to 239.7 kJ/mol to match endothermicity of reaction. CO*(14)+HCOO*(17)=X(1)+SX(192) 3.799000e+21 0.000 57.285
366. X(1) + SX(193) ⇔ CO*(14) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -15.25
S298 (cal/mol*K) = -0.41
G298 (kcal/mol) = -15.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(193), COOH*(18); SX(193), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(193)=CO*(14)+COOH*(18) 7.359755e+22 -0.106 6.489
367. CO*(14) + COOH*(18) ⇔ X(1) + SX(194) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -51.9-17.2-5.6+0.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(665.176,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 158.98
S298 (cal/mol*K) = -21.71
G298 (kcal/mol) = 165.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(194); CO*(14), SX(194); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+COOH*(18)=X(1)+SX(194) 3.799000e+21 0.000 158.981
369. CO*(14) + CH2O*(19) ⇔ H*(10) + SX(190) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+8.1+10.9+12.4
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(153.537,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 36.70
S298 (cal/mol*K) = -10.65
G298 (kcal/mol) = 39.87
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH2O*(19)=H*(10)+SX(190) 2.073936e+17 0.937 36.696
370. O*(11) + SX(195) ⇔ CO*(14) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.97
S298 (cal/mol*K) = -4.74
G298 (kcal/mol) = -11.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(195), CH3O*(20); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(195)=CO*(14)+CH3O*(20) 3.298000e+21 0.000 0.000
371. X(1) + SX(56) ⇔ CO*(14) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.73
S298 (cal/mol*K) = -12.34
G298 (kcal/mol) = -15.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(56), CH3O*(20); SX(56), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(56)=CO*(14)+CH3O*(20) 1.460000e+24 -0.213 12.978
372. CO*(14) + CH3O*(20) ⇔ X(1) + SX(196) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.8+2.4+7.4+10.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(290.92,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 69.53
S298 (cal/mol*K) = 14.29
G298 (kcal/mol) = 65.27
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(196); CO*(14), SX(196); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3O*(20)=X(1)+SX(196) 3.799000e+21 0.000 69.532
373. O*(11) + SX(197) ⇔ CO*(14) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -13.46
S298 (cal/mol*K) = 3.49
G298 (kcal/mol) = -14.50
! Template reaction: Surface_Abstraction ! Flux pairs: SX(197), CH3O2*(21); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(197)=CO*(14)+CH3O2*(21) 3.298000e+21 0.000 0.000
374. X(1) + SX(198) ⇔ CO*(14) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.17
S298 (cal/mol*K) = -1.24
G298 (kcal/mol) = -9.80
! Template reaction: Surface_Dissociation ! Flux pairs: SX(198), CH3O2*(21); SX(198), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(198)=CO*(14)+CH3O2*(21) 1.460000e+24 -0.213 12.978
375. CO*(14) + CH3O2*(21) ⇔ X(1) + SX(199) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.5+4.0+8.5+10.8
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(259.596,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 257.4 to 259.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 61.52
S298 (cal/mol*K) = 5.95
G298 (kcal/mol) = 59.75
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(199); CO*(14), SX(199); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 257.4 to 259.6 kJ/mol to match endothermicity of reaction. CO*(14)+CH3O2*(21)=X(1)+SX(199) 3.799000e+21 0.000 62.045
376. CO*(14) + CH3OH*(22) ⇔ OH*(12) + SX(195) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.4+9.2+11.6+12.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(126.24,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] Euclidian distance = 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.17
S298 (cal/mol*K) = -1.88
G298 (kcal/mol) = 30.73
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C=R] for rate rule [O-C-3R;*=C=R] ! Euclidian distance = 2.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=OH*(12)+SX(195) 1.036968e+17 0.937 30.172
380. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(197) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+9.2+11.7+13.0
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(136.369,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.59
S298 (cal/mol*K) = -3.51
G298 (kcal/mol) = 33.64
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=H*(10)+SX(197) 3.110904e+17 0.937 32.593
381. CO*(14) + CH3OH*(22) ⇔ H*(10) + SX(56) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.3+8.7+11.3+12.6
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(136.022,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 32.51
S298 (cal/mol*K) = 1.29
G298 (kcal/mol) = 32.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! family: Surface_Abstraction_vdW CO*(14)+CH3OH*(22)=H*(10)+SX(56) 1.036968e+17 0.937 32.510
382. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(93) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.2+9.2+12.1+13.6
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(171.224,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 170.8 to 171.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.82
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 41.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(93); CO2*(15), C2HO3X(93); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 170.8 to 171.2 kJ/mol to match endothermicity of reaction. CO2*(15)+HCO*(16)=X(1)+C2HO3X(93) 1.243000e+22 0.000 40.923
383. CO2*(15) + HCO*(16) ⇔ X(1) + C2HO3X(94) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 34.23
S298 (cal/mol*K) = -0.49
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), C2HO3X(94); CO2*(15), C2HO3X(94); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCO*(16)=X(1)+C2HO3X(94) 7.849146e+22 -0.517 45.009
386. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(95) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.41
S298 (cal/mol*K) = -5.31
G298 (kcal/mol) = 9.00
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(95); CO2*(15), C2HO4X(95); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(95) 2.325841e+22 0.000 11.530
387. CO2*(15) + HCOO*(17) ⇔ X(1) + C2HO4X(96) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 26.95
S298 (cal/mol*K) = -12.05
G298 (kcal/mol) = 30.54
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), C2HO4X(96); CO2*(15), C2HO4X(96); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+HCOO*(17)=X(1)+C2HO4X(96) 7.849146e+22 -0.517 45.009
388. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(93) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+10.7+12.6+13.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(112.822,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 26.17
S298 (cal/mol*K) = -10.97
G298 (kcal/mol) = 29.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 109.5 to 112.8 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(93) 3.628000e+20 0.000 26.965
389. CO2*(15) + HCOO*(17) ⇔ O*(11) + C2HO3X(94) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+12.0+13.5+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(86.6423,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 82.0 to 86.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.59
S298 (cal/mol*K) = -7.62
G298 (kcal/mol) = 21.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 82.0 to 86.6 kJ/mol to match endothermicity of reaction. CO2*(15)+HCOO*(17)=O*(11)+C2HO3X(94) 3.628000e+20 0.000 20.708
390. CO2*(15) + COOH*(18) ⇔ X(1) + C2HO4X(97) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 11.31
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 13.92
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), C2HO4X(97); CO2*(15), C2HO4X(97); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+C2HO4X(97) 1.243000e+22 0.000 20.063
391. CO2*(15) + COOH*(18) ⇔ X(1) + C2HO4X(98) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.93
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 11.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), C2HO4X(98); CO2*(15), C2HO4X(98); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+COOH*(18)=X(1)+C2HO4X(98) 7.849146e+22 -0.517 45.009
392. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(91) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -10.07
S298 (cal/mol*K) = -15.36
G298 (kcal/mol) = -5.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(91) 3.628000e+20 0.000 9.685
393. CO2*(15) + COOH*(18) ⇔ CO*(14) + CHO3X(92) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.2+2.2+7.0+9.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(275.544,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 65.86
S298 (cal/mol*K) = -13.36
G298 (kcal/mol) = 69.84
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+COOH*(18)=CO*(14)+CHO3X(92) 3.628000e+20 0.000 65.857
395. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(93) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.5+9.3+10.8
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(147.96,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 35.36
S298 (cal/mol*K) = -18.78
G298 (kcal/mol) = 40.96
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(93) 2.278927e+14 1.299 35.363
397. CO2*(15) + CH2O*(19) ⇔ H*(10) + C2HO3X(94) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.78
S298 (cal/mol*K) = -15.43
G298 (kcal/mol) = 33.38
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH2O*(19)=H*(10)+C2HO3X(94) 2.278927e+14 1.299 34.069
398. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(99) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 7.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 8.51
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(99); CO2*(15), SX(99); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O*(20)=X(1)+SX(99) 2.325841e+22 0.000 11.530
399. CO2*(15) + CH3O*(20) ⇔ X(1) + SX(100) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.1+4.5+8.7+10.8
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(244.988,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 242.6 to 245.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.98
S298 (cal/mol*K) = -3.02
G298 (kcal/mol) = 58.88
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(100); CO2*(15), SX(100); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 242.6 to 245.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=X(1)+SX(100) 7.849146e+22 -0.517 58.554
400. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(200) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 3.05
S298 (cal/mol*K) = -7.58
G298 (kcal/mol) = 5.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O*(20)=O*(11)+SX(200) 3.628000e+20 0.000 9.685
401. CO2*(15) + CH3O*(20) ⇔ O*(11) + SX(56) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+12.1+13.6+14.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(85.5596,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 83.7 to 85.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.01
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = 21.10
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 83.7 to 85.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O*(20)=O*(11)+SX(56) 3.628000e+20 0.000 20.449
402. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(101) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+15.8+16.7+17.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(48.2427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -0.72
S298 (cal/mol*K) = -12.44
G298 (kcal/mol) = 2.98
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(101); CO2*(15), SX(101); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3O2*(21)=X(1)+SX(101) 2.325841e+22 0.000 11.530
403. CO2*(15) + CH3O2*(21) ⇔ X(1) + SX(102) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.9+6.1+9.8+11.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(214.344,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 209.1 to 214.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 49.97
S298 (cal/mol*K) = -11.36
G298 (kcal/mol) = 53.35
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(102); CO2*(15), SX(102); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 209.1 to 214.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(21)=X(1)+SX(102) 7.849146e+22 -0.517 51.229
404. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(201) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.3+14.4+15.1+15.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 2.29
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = 5.95
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3O2*(21)=O*(11)+SX(201) 3.628000e+20 0.000 9.685
405. CO2*(15) + CH3O2*(21) ⇔ O*(11) + SX(198) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.1+13.8+14.7+15.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(52.4773,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 47.9 to 52.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.45
S298 (cal/mol*K) = -14.75
G298 (kcal/mol) = 15.85
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 47.9 to 52.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3O2*(21)=O*(11)+SX(198) 3.628000e+20 0.000 12.542
406. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(200) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.25
S298 (cal/mol*K) = -14.21
G298 (kcal/mol) = 24.48
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C=O;O-C-3R] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=OH*(12)+SX(200) 1.139463e+14 1.299 34.069
408. CO2*(15) + CH3OH*(22) ⇔ CHO3X(91) + CH3X(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] Euclidian distance = 4.242640687119285 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.74
S298 (cal/mol*K) = -11.54
G298 (kcal/mol) = 23.18
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;C-OH] ! Euclidian distance = 4.242640687119285 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=CHO3X(91)+CH3X(53) 1.139463e+14 1.299 34.069
410. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(201) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.42
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = 25.09
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(201) 3.418390e+14 1.299 34.069
411. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(99) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 21.06
S298 (cal/mol*K) = -15.14
G298 (kcal/mol) = 25.58
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(99) 1.139463e+14 1.299 34.069
412. CO2*(15) + CH3OH*(22) ⇔ OH*(12) + SX(56) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.7+5.8+8.8+10.3
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(155.689,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 37.21
S298 (cal/mol*K) = -10.28
G298 (kcal/mol) = 40.27
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;O-R] for rate rule [CO2;O-C-3R] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=OH*(12)+SX(56) 1.139463e+14 1.299 37.211
414. CO2*(15) + CH3OH*(22) ⇔ CHO3X(92) + CH3X(53) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-7.0+0.2+3.9
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(400.254,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 95.66
S298 (cal/mol*K) = -9.55
G298 (kcal/mol) = 98.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [CO2;Adsorbate2] for rate rule [CO2;C-OH] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=CHO3X(92)+CH3X(53) 1.139463e+14 1.299 95.663
416. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(198) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.9+7.0+9.7+11.1
SurfaceArrhenius(A=(3.41839e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.59
S298 (cal/mol*K) = -14.76
G298 (kcal/mol) = 34.99
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH3OH*(22)=H*(10)+SX(198) 3.418390e+14 1.299 34.069
417. CO2*(15) + CH3OH*(22) ⇔ H*(10) + SX(100) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.9-1.8+3.7+6.5
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(301.3,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW Ea raised from 300.2 to 301.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 71.76
S298 (cal/mol*K) = -14.07
G298 (kcal/mol) = 75.95
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 300.2 to 301.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OH*(22)=H*(10)+SX(100) 1.139463e+14 1.299 72.012
418. X(1) + X(1) + S(202) ⇔ HCO*(16) + HCO*(16) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -32.52
S298 (cal/mol*K) = -30.96
G298 (kcal/mol) = -23.30
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(202), HCO*(16); S(202), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(202)=HCO*(16)+HCO*(16) 1.600e-02 0.000 0.000 STICK
419. HCO*(16) + HCO*(16) ⇔ X(1) + SX(203) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.7+0.6+6.0+8.7
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(311.912,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 74.55
S298 (cal/mol*K) = -3.89
G298 (kcal/mol) = 75.71
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(203); HCO*(16), SX(203); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+HCO*(16)=X(1)+SX(203) 7.620000e+20 0.000 74.549
420. X(1) + X(1) + C2H2O3(65) ⇔ HCO*(16) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = 0.82
S298 (cal/mol*K) = -33.17
G298 (kcal/mol) = 10.71
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O3(65), HCO*(16); C2H2O3(65), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H2O3(65)=HCO*(16)+HCOO*(17) 1.600e-02 0.000 0.000 STICK
421. HCO*(16) + HCOO*(17) ⇔ X(1) + SX(204) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.4+1.2+6.5+9.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(299.509,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 295.2 to 299.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.56
S298 (cal/mol*K) = -10.81
G298 (kcal/mol) = 73.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(204); HCO*(16), SX(204); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 295.2 to 299.5 kJ/mol to match endothermicity of reaction. HCO*(16)+HCOO*(17)=X(1)+SX(204) 7.620000e+20 0.000 71.584
422. X(1) + X(1) + S(205) ⇔ HCO*(16) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -3.83
S298 (cal/mol*K) = -28.62
G298 (kcal/mol) = 4.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(205), COOH*(18); S(205), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(205)=HCO*(16)+COOH*(18) 1.600e-02 0.000 0.000 STICK
423. HCO*(16) + COOH*(18) ⇔ X(1) + SX(206) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.2+5.8+9.5+11.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(211.599,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 50.54
S298 (cal/mol*K) = -9.12
G298 (kcal/mol) = 53.26
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(206); HCO*(16), SX(206); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 211.5 to 211.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(206) 7.620000e+20 0.000 50.573
424. HCO*(16) + COOH*(18) ⇔ X(1) + SX(207) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.5+12.0+13.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(141.559,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 138.6 to 141.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.13
S298 (cal/mol*K) = -13.95
G298 (kcal/mol) = 37.29
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(207); COOH*(18), SX(207); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 138.6 to 141.6 kJ/mol to match endothermicity of reaction. HCO*(16)+COOH*(18)=X(1)+SX(207) 7.620000e+20 0.000 33.833
425. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(120) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+10.4+13.1+14.4
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(155.351,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 37.13
S298 (cal/mol*K) = -20.09
G298 (kcal/mol) = 43.12
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(120); CH2O*(19), SX(120); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(19)=X(1)+SX(120) 3.061600e+22 0.000 37.130
426. HCO*(16) + CH2O*(19) ⇔ X(1) + SX(55) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 10.54
S298 (cal/mol*K) = -20.55
G298 (kcal/mol) = 16.67
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCO*(16), SX(55); CH2O*(19), SX(55); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW HCO*(16)+CH2O*(19)=X(1)+SX(55) 3.234000e+23 0.000 18.910
429. HCO*(16) + CH3O*(20) ⇔ X(1) + SX(208) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-5.8+1.8+5.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(434.072,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 103.75
S298 (cal/mol*K) = -3.04
G298 (kcal/mol) = 104.65
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(208); HCO*(16), SX(208); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3O*(20)=X(1)+SX(208) 7.620000e+20 0.000 103.746
430. X(1) + X(1) + C2H4O3(83) ⇔ HCO*(16) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(33.969,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.96
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 17.13
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(83), HCO*(16); C2H4O3(83), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 34.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(83)=HCO*(16)+CH3O2*(21) 8.000e-03 0.000 8.119 STICK
431. HCO*(16) + CH3O2*(21) ⇔ X(1) + SX(209) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.2-3.7+3.2+6.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(393.093,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.58
S298 (cal/mol*K) = -10.12
G298 (kcal/mol) = 96.59
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(209); HCO*(16), SX(209); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 391.5 to 393.1 kJ/mol to match endothermicity of reaction. HCO*(16)+CH3O2*(21)=X(1)+SX(209) 7.620000e+20 0.000 93.951
432. X(1) + X(1) + C2H2O4(81) ⇔ HCOO*(17) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(24.0875,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 24.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 8.11
S298 (cal/mol*K) = -22.99
G298 (kcal/mol) = 14.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(81), HCOO*(17); C2H2O4(81), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 24.1 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(81)=HCOO*(17)+HCOO*(17) 1.600e-02 0.000 5.757 STICK
433. X(1) + X(1) + C2H2O4(82) ⇔ COOH*(18) + HCOO*(17) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(99.7165,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 99.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.13
S298 (cal/mol*K) = -29.55
G298 (kcal/mol) = 33.93
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H2O4(82), COOH*(18); C2H2O4(82), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 99.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H2O4(82)=COOH*(18)+HCOO*(17) 8.000e-03 0.000 23.833 STICK
434. COOH*(18) + HCOO*(17) ⇔ X(1) + SX(210) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.3+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(245.023,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 238.5 to 245.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.01
S298 (cal/mol*K) = -17.69
G298 (kcal/mol) = 62.28
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(210); COOH*(18), SX(210); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 238.5 to 245.0 kJ/mol to match endothermicity of reaction. COOH*(18)+HCOO*(17)=X(1)+SX(210) 7.620000e+20 0.000 58.562
435. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(121) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -7.40
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -1.76
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(121); CH2O*(19), SX(121); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW HCOO*(17)+CH2O*(19)=X(1)+SX(121) 2.176000e+22 0.000 2.998
436. HCOO*(17) + CH2O*(19) ⇔ X(1) + SX(122) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+11.5+14.2+15.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(153.358,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 148.9 to 153.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.58
S298 (cal/mol*K) = -18.08
G298 (kcal/mol) = 40.97
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: HCOO*(17), SX(122); CH2O*(19), SX(122); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 148.9 to 153.4 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=X(1)+SX(122) 3.234000e+23 0.000 36.653
437. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(120) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+11.3+13.0+13.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(94.9176,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.48
S298 (cal/mol*K) = -27.21
G298 (kcal/mol) = 30.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 94.1 to 94.9 kJ/mol to match endothermicity of reaction. HCOO*(17)+CH2O*(19)=O*(11)+SX(120) 1.814000e+20 0.000 22.686
438. HCOO*(17) + CH2O*(19) ⇔ O*(11) + SX(55) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = -4.10
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 4.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW HCOO*(17)+CH2O*(19)=O*(11)+SX(55) 1.814000e+20 0.000 9.685
439. X(1) + X(1) + S(113) ⇔ HCOO*(17) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -22.92
S298 (cal/mol*K) = -32.02
G298 (kcal/mol) = -13.38
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(113), CH3O*(20); S(113), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(113)=HCOO*(17)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
440. X(1) + X(1) + S(134) ⇔ HCOO*(17) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -14.91
S298 (cal/mol*K) = -23.68
G298 (kcal/mol) = -7.85
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(134), CH3O2*(21); S(134), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(134)=HCOO*(17)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
441. X(1) + X(1) + S(211) ⇔ COOH*(18) + COOH*(18) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(104.405,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 104.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.68
S298 (cal/mol*K) = -22.31
G298 (kcal/mol) = 32.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(211), COOH*(18); S(211), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 104.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(211)=COOH*(18)+COOH*(18) 1.600e-02 0.000 24.953 STICK
442. COOH*(18) + COOH*(18) ⇔ X(1) + SX(212) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+12.3+13.8+14.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(87.8017,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 8.83
S298 (cal/mol*K) = -18.95
G298 (kcal/mol) = 14.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(212); COOH*(18), SX(212); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+COOH*(18)=X(1)+SX(212) 7.620000e+20 0.000 20.985
443. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(123) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 8.53
S298 (cal/mol*K) = -22.43
G298 (kcal/mol) = 15.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(123); CH2O*(19), SX(123); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(19)=X(1)+SX(123) 3.061600e+22 0.000 15.681
444. COOH*(18) + CH2O*(19) ⇔ X(1) + SX(124) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -13.20
S298 (cal/mol*K) = -26.27
G298 (kcal/mol) = -5.38
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COOH*(18), SX(124); CH2O*(19), SX(124); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW COOH*(18)+CH2O*(19)=X(1)+SX(124) 3.234000e+23 0.000 18.910
446. COOH*(18) + CH2O*(19) ⇔ CO*(14) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.9+4.2+8.2+10.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(231.161,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -21.53
G298 (kcal/mol) = 61.67
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW COOH*(18)+CH2O*(19)=CO*(14)+CH3O2X(46) 1.814000e+20 0.000 55.249
447. X(1) + X(1) + S(213) ⇔ COOH*(18) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(103.237,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.26
S298 (cal/mol*K) = -30.75
G298 (kcal/mol) = 34.42
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(213), COOH*(18); S(213), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 103.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(213)=COOH*(18)+CH3O*(20) 8.000e-03 0.000 24.674 STICK
448. COOH*(18) + CH3O*(20) ⇔ X(1) + SX(214) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.7-2.4+4.0+7.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(369.251,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 368.3 to 369.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 88.03
S298 (cal/mol*K) = -8.66
G298 (kcal/mol) = 90.62
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(214); COOH*(18), SX(214); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 368.3 to 369.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O*(20)=X(1)+SX(214) 7.620000e+20 0.000 88.253
449. X(1) + X(1) + S(215) ⇔ COOH*(18) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(133.882,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 133.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.26
S298 (cal/mol*K) = -22.42
G298 (kcal/mol) = 39.95
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(215), COOH*(18); S(215), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 133.9 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(215)=COOH*(18)+CH3O2*(21) 8.000e-03 0.000 31.998 STICK
450. COOH*(18) + CH3O2*(21) ⇔ X(1) + SX(216) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5-0.8+5.1+8.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(338.607,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 334.8 to 338.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.03
S298 (cal/mol*K) = -17.00
G298 (kcal/mol) = 85.09
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(216); COOH*(18), SX(216); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 334.8 to 338.6 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3O2*(21)=X(1)+SX(216) 7.620000e+20 0.000 80.929
452. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(120) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -35.02
G298 (kcal/mol) = 42.11
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=H*(10)+SX(120) 1.139463e+14 1.299 34.069
454. CH2O*(19) + CH2O*(19) ⇔ H*(10) + SX(55) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.3+6.5+9.2+10.6
SurfaceArrhenius(A=(1.13946e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 5.09
S298 (cal/mol*K) = -35.49
G298 (kcal/mol) = 15.66
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH2O*(19)=H*(10)+SX(55) 1.139463e+14 1.299 34.069
455. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(125) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.9+17.4+17.6
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(6.68395,'kcal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training This reaction matched rate rule [O=C;O*] family: Surface_Addition_Single_vdW metal: None Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.83
S298 (cal/mol*K) = -8.72
G298 (kcal/mol) = 9.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(125); CH2O*(19), SX(125); ! Matched reaction 47 CH3O_5* + CH2O* <=> H2COOCH3* + X_5 in Surface_Addition_Single_vdW/training ! This reaction matched rate rule [O=C;O*] ! family: Surface_Addition_Single_vdW ! metal: None ! Ea raised from 12.5 to 28.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O*(20)=X(1)+SX(125) 2.176000e+22 0.000 6.684
456. CH2O*(19) + CH3O*(20) ⇔ X(1) + SX(126) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.5+4.5+9.5+12.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(287.741,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 68.77
S298 (cal/mol*K) = -10.31
G298 (kcal/mol) = 71.84
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O*(20), SX(126); CH2O*(19), SX(126); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O*(20)=X(1)+SX(126) 3.234000e+23 0.000 68.772
457. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(217) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.7+14.0+14.7+15.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(44.0417,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 10.53
S298 (cal/mol*K) = -19.42
G298 (kcal/mol) = 16.31
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(217) 1.814000e+20 0.000 10.526
458. CH2O*(19) + CH3O*(20) ⇔ O*(11) + SX(218) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 6.77
S298 (cal/mol*K) = -19.44
G298 (kcal/mol) = 12.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O*(20)=O*(11)+SX(218) 1.814000e+20 0.000 9.685
459. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(127) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.7+17.9+18.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(12.5431,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = -1.34
S298 (cal/mol*K) = -19.36
G298 (kcal/mol) = 4.43
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(127); CH2O*(19), SX(127); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3O2*(21)=X(1)+SX(127) 2.176000e+22 0.000 2.998
460. CH2O*(19) + CH3O2*(21) ⇔ X(1) + SX(128) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.3+6.6+10.9+13.1
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(246.941,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.60
S298 (cal/mol*K) = -17.39
G298 (kcal/mol) = 63.78
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3O2*(21), SX(128); CH2O*(19), SX(128); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 245.2 to 246.9 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3O2*(21)=X(1)+SX(128) 3.234000e+23 0.000 59.020
461. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(219) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+13.7+14.6+15.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(48.865,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 11.68
S298 (cal/mol*K) = -29.18
G298 (kcal/mol) = 20.37
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(219) 1.814000e+20 0.000 11.679
462. CH2O*(19) + CH3O2*(21) ⇔ O*(11) + SX(220) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.0+14.1+14.8+15.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 0.66
S298 (cal/mol*K) = -26.72
G298 (kcal/mol) = 8.62
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3O2*(21)=O*(11)+SX(220) 1.814000e+20 0.000 9.685
463. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] Euclidian distance = 2.8284271247461903 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 27.72
S298 (cal/mol*K) = -26.05
G298 (kcal/mol) = 35.49
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;O-R] for rate rule [O=C;O-C-3R] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=OH*(12)+SX(217) 5.697317e+13 1.299 34.069
467. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(219) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 30.81
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 39.51
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(219) 1.709195e+14 1.299 34.069
468. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(125) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.61
S298 (cal/mol*K) = -19.76
G298 (kcal/mol) = 26.50
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(125) 5.697317e+13 1.299 34.069
469. CH2O*(19) + CH3OH*(22) ⇔ OH*(12) + SX(218) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.6+6.2+8.9+10.3
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] Euclidian distance = 2.23606797749979 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 23.97
S298 (cal/mol*K) = -26.07
G298 (kcal/mol) = 31.74
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;O-R] for rate rule [2R-C=O;O-C-3R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=OH*(12)+SX(218) 5.697317e+13 1.299 34.069
471. CH2O*(19) + CH3OH*(22) ⇔ CH3X(53) + CH3O2X(46) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.9-4.9+1.5+4.7
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(355.871,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] Euclidian distance = 3.1622776601683795 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 85.06
S298 (cal/mol*K) = -17.72
G298 (kcal/mol) = 90.34
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;C-OH] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=CH3X(53)+CH3O2X(46) 5.697317e+13 1.299 85.055
473. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(220) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+6.7+9.4+10.8
SurfaceArrhenius(A=(1.7092e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 19.79
S298 (cal/mol*K) = -26.73
G298 (kcal/mol) = 27.76
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(220) 1.709195e+14 1.299 34.069
474. CH2O*(19) + CH3OH*(22) ⇔ H*(10) + SX(126) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.8-4.4+1.9+5.0
SurfaceArrhenius(A=(5.69732e+09,'m^2/(mol*s)'), n=1.29863, Ea=(345.393,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -21.35
G298 (kcal/mol) = 88.91
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH3OH*(22)=H*(10)+SX(126) 5.697317e+13 1.299 82.551
475. X(1) + X(1) + S(221) ⇔ CH3O*(20) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -56.11
S298 (cal/mol*K) = -39.79
G298 (kcal/mol) = -44.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(221), CH3O*(20); S(221), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(221)=CH3O*(20)+CH3O*(20) 1.600e-02 0.000 0.000 STICK
476. X(1) + X(1) + COOCO(222) ⇔ CH3O*(20) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -45.94
S298 (cal/mol*K) = -32.71
G298 (kcal/mol) = -36.19
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COOCO(222), CH3O2*(21); COOCO(222), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COOCO(222)=CH3O*(20)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
477. X(1) + X(1) + S(223) ⇔ CH3O2*(21) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] Euclidian distance = 1.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -37.93
S298 (cal/mol*K) = -24.37
G298 (kcal/mol) = -30.67
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(223), CH3O2*(21); S(223), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O;VacantSite1;VacantSite2] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+S(223)=CH3O2*(21)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
479. X(1) + CO2X(49) ⇔ O*(11) + COX2(224) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -55.9-19.5-7.3-1.3
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(696.865,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 166.55
S298 (cal/mol*K) = 20.85
G298 (kcal/mol) = 160.34
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(49), O*(11); CO2X(49), COX2(224); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(49)=O*(11)+COX2(224) 8.733000e+20 0.000 166.555
480. X(1) + CO2X(49) ⇔ O(T)X(225) + CO*(14) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.7-0.6+6.1+9.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(385.301,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 92.09
S298 (cal/mol*K) = 8.67
G298 (kcal/mol) = 89.51
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X(49), CO*(14); CO2X(49), O(T)X(225); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X(49)=O(T)X(225)+CO*(14) 1.460000e+24 -0.213 92.089
481. X(1) + CO2X(49) ⇔ CO2X3(226) Surface_DoubleBond_to_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) -82.2-32.4-15.7-7.4
SurfaceArrhenius(A=(4.27e+15,'m^2/(mol*s)'), n=0.549, Ea=(950.498,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined;VacantSite] Euclidian distance = 0 family: Surface_DoubleBond_to_Bidentate""")
H298 (kcal/mol) = 227.17
S298 (cal/mol*K) = 10.92
G298 (kcal/mol) = 223.92
! Template reaction: Surface_DoubleBond_to_Bidentate ! Flux pairs: X(1), CO2X3(226); CO2X(49), CO2X3(226); ! Exact match found for rate rule [Combined;VacantSite] ! Euclidian distance = 0 ! family: Surface_DoubleBond_to_Bidentate X(1)+CO2X(49)=CO2X3(226) 4.270000e+19 0.549 227.174
482. CO2(4) + CO2X(49) ⇔ SX(227) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(511.893,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 511.1 to 511.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 122.15
S298 (cal/mol*K) = -7.87
G298 (kcal/mol) = 124.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(227); CO2X(49), SX(227); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 511.1 to 511.9 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(49)=SX(227) 1.000e-01 0.000 122.345 STICK
483. CO2(4) + CO2X(49) ⇔ SX(228) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(228); CO2X(49), SX(228); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(49)=SX(228) 1.000e-01 0.000 117.007 STICK DUPLICATE
484. CO2(4) + CO2X(49) ⇔ SX(228) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(489.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 116.33
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = 117.99
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(228); CO2X(49), SX(228); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 486.7 to 489.6 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(49)=SX(228) 1.000e-01 0.000 117.007 STICK DUPLICATE
485. CO2(4) + CO2X(49) ⇔ SX(229) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(600.918,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 596.8 to 600.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 142.64
S298 (cal/mol*K) = -13.49
G298 (kcal/mol) = 146.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(229); CO2X(49), SX(229); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 596.8 to 600.9 kJ/mol to match endothermicity of reaction. CO2(4)+CO2X(49)=SX(229) 1.000e-01 0.000 143.623 STICK
486. CO2X(49) + CH2O(6) ⇔ SX(230) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(386.524,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 383.5 to 386.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.66
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 97.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(230); CO2X(49), SX(230); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 383.5 to 386.5 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O(6)=SX(230) 5.000e-02 0.000 92.381 STICK
487. CO2X(49) + CH2O(6) ⇔ SX(231) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(350.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.55
S298 (cal/mol*K) = -16.15
G298 (kcal/mol) = 87.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(231); CO2X(49), SX(231); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 345.4 to 350.7 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O(6)=SX(231) 5.000e-02 0.000 83.815 STICK
488. CO2X(49) + CH2O(6) ⇔ SX(232) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(314.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 74.23
S298 (cal/mol*K) = -23.31
G298 (kcal/mol) = 81.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(232); CO2X(49), SX(232); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 310.6 to 314.4 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O(6)=SX(232) 5.000e-02 0.000 75.133 STICK
489. CO2X(49) + CH2O(6) ⇔ SX(233) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(557.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 553.6 to 557.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 132.32
S298 (cal/mol*K) = -16.46
G298 (kcal/mol) = 137.22
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(233); CO2X(49), SX(233); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 553.6 to 557.9 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O(6)=SX(233) 5.000e-02 0.000 133.333 STICK
490. CO2X(49) + HCOOH(7) ⇔ SX(234) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(382.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.75
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 93.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(234); CO2X(49), SX(234); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOH(7)=SX(234) 5.000e-02 0.000 91.403 STICK
491. CO2X(49) + HCOOH(7) ⇔ SX(235) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(235); CO2X(49), SX(235); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOH(7)=SX(235) 5.000e-02 0.000 102.874 STICK
492. CO2X(49) + HCOOH(7) ⇔ SX(236) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(236); CO2X(49), SX(236); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOH(7)=SX(236) 5.000e-02 0.000 93.602 STICK
493. CO2X(49) + HCOOH(7) ⇔ SX(237) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(630.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.37
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 154.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(237); CO2X(49), SX(237); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOH(7)=SX(237) 5.000e-02 0.000 150.750 STICK
494. CO2X(49) + HCOOCH3(9) ⇔ SX(238) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(385.442,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 383.1 to 385.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 91.56
S298 (cal/mol*K) = -10.85
G298 (kcal/mol) = 94.79
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(238); CO2X(49), SX(238); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 383.1 to 385.4 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOCH3(9)=SX(238) 5.000e-02 0.000 92.123 STICK
495. CO2X(49) + HCOOCH3(9) ⇔ SX(239) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(433.437,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.93
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 106.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(239); CO2X(49), SX(239); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 430.7 to 433.4 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOCH3(9)=SX(239) 5.000e-02 0.000 103.594 STICK
496. CO2X(49) + HCOOCH3(9) ⇔ SX(240) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(394.639,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.71
S298 (cal/mol*K) = -15.22
G298 (kcal/mol) = 98.25
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(240); CO2X(49), SX(240); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.1 to 394.6 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOCH3(9)=SX(240) 5.000e-02 0.000 94.321 STICK
497. CO2X(49) + HCOOCH3(9) ⇔ SX(241) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(633.748,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 632.5 to 633.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 151.18
S298 (cal/mol*K) = -15.30
G298 (kcal/mol) = 155.74
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(241); CO2X(49), SX(241); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 632.5 to 633.7 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOOCH3(9)=SX(241) 5.000e-02 0.000 151.470 STICK
498. H*(10) + CO2X(49) ⇔ X(1) + HOCOX(60) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3+2.8+7.5+9.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(270.068,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 29 used for *-C=O;H-* Exact match found for rate rule [*-C=O;H-*] Euclidian distance = 0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 64.55
S298 (cal/mol*K) = 8.15
G298 (kcal/mol) = 62.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: H*(10), HOCOX(60); CO2X(49), HOCOX(60); ! From training reaction 29 used for *-C=O;H-* ! Exact match found for rate rule [*-C=O;H-*] ! Euclidian distance = 0 ! family: Surface_Dissociation_Beta H*(10)+CO2X(49)=X(1)+HOCOX(60) 7.620000e+20 0.000 64.548
499. O2X2(177) + CO*(14) ⇔ O*(11) + CO2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -82.99
S298 (cal/mol*K) = -9.34
G298 (kcal/mol) = -80.21
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(177), CO2X(49); CO*(14), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(177)+CO*(14)=O*(11)+CO2X(49) 2.780000e+21 0.101 4.541
500. X(1) + CO3X2(242) ⇔ O*(11) + CO2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -107.19
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = -100.59
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(242), CO2X(49); CO3X2(242), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CO3X2(242)=O*(11)+CO2X(49) 1.746600e+21 0.000 10.838
501. X(1) + CO3X2(243) ⇔ O*(11) + CO2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -157.08
S298 (cal/mol*K) = -25.85
G298 (kcal/mol) = -149.38
! Template reaction: Surface_Dissociation ! Flux pairs: CO3X2(243), CO2X(49); CO3X2(243), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO3X2(243)=O*(11)+CO2X(49) 2.551045e+21 0.000 24.790
502. OH*(12) + CO2X(49) ⇔ X(1) + SX(244) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.1-10.6-1.4+3.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(525.944,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 125.70
S298 (cal/mol*K) = 6.37
G298 (kcal/mol) = 123.81
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: OH*(12), SX(244); CO2X(49), SX(244); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta OH*(12)+CO2X(49)=X(1)+SX(244) 7.620000e+20 0.000 125.704
503. O*(11) + SX(189) ⇔ CO*(14) + CO2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -140.21
S298 (cal/mol*K) = -38.13
G298 (kcal/mol) = -128.84
! Template reaction: Surface_Abstraction ! Flux pairs: SX(189), CO2X(49); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(189)=CO*(14)+CO2X(49) 6.596000e+21 0.000 0.000
504. X(1) + SX(245) ⇔ CO*(14) + CO2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -110.20
S298 (cal/mol*K) = -14.55
G298 (kcal/mol) = -105.86
! Template reaction: Surface_Dissociation ! Flux pairs: SX(245), CO2X(49); SX(245), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(245)=CO*(14)+CO2X(49) 7.359755e+22 -0.106 6.489
505. X(1) + SX(246) ⇔ CO*(14) + CO2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -127.53
S298 (cal/mol*K) = -28.07
G298 (kcal/mol) = -119.16
! Template reaction: Surface_Dissociation ! Flux pairs: SX(246), CO2X(49); SX(246), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(246)=CO*(14)+CO2X(49) 2.920000e+24 -0.213 12.978
506. CO*(14) + CO2X(49) ⇔ X(1) + SX(247) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.9-37.7-19.2-10.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(1057.5,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 252.75
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 252.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(247); CO*(14), SX(247); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CO2X(49)=X(1)+SX(247) 3.799000e+21 0.000 252.748
507. CO*(14) + CO2X(49) ⇔ X(1) + SX(248) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.9-18.6-6.6-0.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(693.392,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 692.6 to 693.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 165.55
S298 (cal/mol*K) = 25.77
G298 (kcal/mol) = 157.87
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(248); CO*(14), SX(248); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 692.6 to 693.4 kJ/mol to match endothermicity of reaction. CO*(14)+CO2X(49)=X(1)+SX(248) 3.799000e+21 0.000 165.725
508. CO2*(15) + CO2X(49) ⇔ X(1) + SX(227) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.6-7.3+1.2+5.4
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(485.448,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 484.0 to 485.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.68
S298 (cal/mol*K) = 14.66
G298 (kcal/mol) = 111.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(227); CO2*(15), SX(227); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 484.0 to 485.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=X(1)+SX(227) 1.243000e+22 0.000 116.025
509. CO2*(15) + CO2X(49) ⇔ X(1) + SX(228) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.0-5.8+2.2+6.3
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(463.112,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(228); CO2*(15), SX(228); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=X(1)+SX(228) 2.325841e+22 0.000 110.686 DUPLICATE
510. CO2*(15) + CO2X(49) ⇔ X(1) + SX(228) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-6.8+1.1+5.1
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(463.112,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.86
S298 (cal/mol*K) = 16.93
G298 (kcal/mol) = 104.81
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(228); CO2*(15), SX(228); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 459.6 to 463.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=X(1)+SX(228) 7.849146e+22 -0.517 110.686 DUPLICATE
511. CO2*(15) + CO2X(49) ⇔ X(1) + SX(229) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.5-12.7-2.8+2.2
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(574.473,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 569.7 to 574.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 136.17
S298 (cal/mol*K) = 9.04
G298 (kcal/mol) = 133.48
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(229); CO2*(15), SX(229); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 569.7 to 574.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=X(1)+SX(229) 7.849146e+22 -0.517 137.302
512. CO2*(15) + CO2X(49) ⇔ O*(11) + SX(245) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-7.9+0.3+4.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(467.961,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 466.4 to 468.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 111.48
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 111.91
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 466.4 to 468.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=O*(11)+SX(245) 3.628000e+20 0.000 111.845
513. CO2*(15) + CO2X(49) ⇔ CO*(14) + CO3X2(242) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.0-7.2+0.7+4.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(455.032,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 453.8 to 455.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.47
S298 (cal/mol*K) = 6.17
G298 (kcal/mol) = 106.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 453.8 to 455.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=CO*(14)+CO3X2(242) 3.628000e+20 0.000 108.755
514. CO2*(15) + CO2X(49) ⇔ O*(11) + SX(246) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -39.9-11.7-2.3+2.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(540.355,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 538.9 to 540.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 128.81
S298 (cal/mol*K) = 12.08
G298 (kcal/mol) = 125.21
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 538.9 to 540.4 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=O*(11)+SX(246) 3.628000e+20 0.000 129.148
515. CO2*(15) + CO2X(49) ⇔ CO*(14) + CO3X2(243) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.8-18.1-6.6-0.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(664.192,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 662.6 to 664.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 158.36
S298 (cal/mol*K) = 9.86
G298 (kcal/mol) = 155.43
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 662.6 to 664.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CO2X(49)=CO*(14)+CO3X2(243) 3.628000e+20 0.000 158.746
516. CO2X(49) + HCO*(16) ⇔ X(1) + SX(249) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-16.0-5.0+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(629.58,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.46
S298 (cal/mol*K) = 13.30
G298 (kcal/mol) = 146.50
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(249); HCO*(16), SX(249); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 629.5 to 629.6 kJ/mol to match endothermicity of reaction. CO2X(49)+HCO*(16)=X(1)+SX(249) 7.620000e+20 0.000 150.473
517. CO2X(49) + HCO*(16) ⇔ X(1) + SX(250) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -61.8-22.5-9.3-2.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(753.222,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 752.2 to 753.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 179.78
S298 (cal/mol*K) = 10.27
G298 (kcal/mol) = 176.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(250); HCO*(16), SX(250); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 752.2 to 753.2 kJ/mol to match endothermicity of reaction. CO2X(49)+HCO*(16)=X(1)+SX(250) 7.620000e+20 0.000 180.024
518. CO2X(49) + HCO*(16) ⇔ X(1) + SX(251) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-1.1+4.9+7.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(344.842,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 82.34
S298 (cal/mol*K) = 9.71
G298 (kcal/mol) = 79.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCO*(16), SX(251); CO2X(49), SX(251); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 344.5 to 344.8 kJ/mol to match endothermicity of reaction. CO2X(49)+HCO*(16)=X(1)+SX(251) 7.620000e+20 0.000 82.419
519. CO2X(49) + HCOO*(17) ⇔ X(1) + SX(252) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.6+0.1+5.7+8.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(320.558,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 314.1 to 320.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.06
S298 (cal/mol*K) = -1.85
G298 (kcal/mol) = 75.61
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: HCOO*(17), SX(252); CO2X(49), SX(252); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 314.1 to 320.6 kJ/mol to match endothermicity of reaction. CO2X(49)+HCOO*(17)=X(1)+SX(252) 7.620000e+20 0.000 76.615
520. CO2X(49) + COOH*(18) ⇔ X(1) + SX(253) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-7.1+0.9+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(459.627,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.76
S298 (cal/mol*K) = 3.48
G298 (kcal/mol) = 107.72
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(253); COOH*(18), SX(253); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 455.0 to 459.6 kJ/mol to match endothermicity of reaction. CO2X(49)+COOH*(18)=X(1)+SX(253) 7.620000e+20 0.000 109.853
521. CO2X(49) + COOH*(18) ⇔ X(1) + SX(254) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -56.1-19.6-7.4-1.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(698.736,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 695.5 to 698.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 166.23
S298 (cal/mol*K) = 3.40
G298 (kcal/mol) = 165.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(254); COOH*(18), SX(254); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 695.5 to 698.7 kJ/mol to match endothermicity of reaction. CO2X(49)+COOH*(18)=X(1)+SX(254) 7.620000e+20 0.000 167.002
522. CO2X(49) + COOH*(18) ⇔ X(1) + SX(255) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.7+4.1+8.4+10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(244.929,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 58.04
S298 (cal/mol*K) = 4.71
G298 (kcal/mol) = 56.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COOH*(18), SX(255); CO2X(49), SX(255); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 242.8 to 244.9 kJ/mol to match endothermicity of reaction. CO2X(49)+COOH*(18)=X(1)+SX(255) 7.620000e+20 0.000 58.540
523. CO2X(49) + CH2O*(19) ⇔ X(1) + SX(230) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.0-4.3+3.3+7.1
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(435.761,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 104.15
S298 (cal/mol*K) = -0.53
G298 (kcal/mol) = 104.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(230); CH2O*(19), SX(230); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CO2X(49)+CH2O*(19)=X(1)+SX(230) 3.061600e+22 0.000 104.149
524. CO2X(49) + CH2O*(19) ⇔ X(1) + SX(231) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.4-2.5+4.4+7.9
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(399.889,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.04
S298 (cal/mol*K) = 3.32
G298 (kcal/mol) = 94.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(231); CH2O*(19), SX(231); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 397.6 to 399.9 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O*(19)=X(1)+SX(231) 2.176000e+22 0.000 95.576
525. CO2X(49) + CH2O*(19) ⇔ X(1) + SX(232) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -18.5+0.5+6.8+10.0
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(363.56,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.72
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = 87.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(232); CH2O*(19), SX(232); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 362.8 to 363.6 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O*(19)=X(1)+SX(232) 3.234000e+23 0.000 86.893
526. CO2X(49) + CH2O*(19) ⇔ X(1) + SX(233) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.9-12.2-1.6+3.7
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(607.07,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 605.9 to 607.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 144.80
S298 (cal/mol*K) = 3.01
G298 (kcal/mol) = 143.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CO2X(49), SX(233); CH2O*(19), SX(233); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 605.9 to 607.1 kJ/mol to match endothermicity of reaction. CO2X(49)+CH2O*(19)=X(1)+SX(233) 3.234000e+23 0.000 145.093
527. CO2X(49) + CH2O*(19) ⇔ O*(11) + SX(256) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.5-6.1+1.4+5.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(427.988,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 102.29
S298 (cal/mol*K) = -0.99
G298 (kcal/mol) = 102.59
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(49)+CH2O*(19)=O*(11)+SX(256) 1.814000e+20 0.000 102.292
528. CO2X(49) + CH2O*(19) ⇔ CO*(14) + SX(257) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.8-2.8+3.6+6.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(363.985,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 86.99
S298 (cal/mol*K) = 1.13
G298 (kcal/mol) = 86.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(49)+CH2O*(19)=CO*(14)+SX(257) 1.814000e+20 0.000 86.994
529. CO2X(49) + CH2O*(19) ⇔ O*(11) + SX(258) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.3-7.0+0.8+4.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(445.283,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 106.43
S298 (cal/mol*K) = -5.34
G298 (kcal/mol) = 108.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CO2X(49)+CH2O*(19)=O*(11)+SX(258) 1.814000e+20 0.000 106.425
530. CO2X(49) + CH2O*(19) ⇔ CO*(14) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -42.0-12.9-3.2+1.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(557.375,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 133.22
S298 (cal/mol*K) = 1.06
G298 (kcal/mol) = 132.90
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CO2X(49)+CH2O*(19)=CO*(14)+SX(259) 1.814000e+20 0.000 133.216
531. CO2X(49) + CH3O*(20) ⇔ X(1) + SX(260) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.6-6.4+1.4+5.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(444.786,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 443.9 to 444.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.09
S298 (cal/mol*K) = 7.18
G298 (kcal/mol) = 103.95
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O*(20), SX(260); CO2X(49), SX(260); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 443.9 to 444.8 kJ/mol to match endothermicity of reaction. CO2X(49)+CH3O*(20)=X(1)+SX(260) 7.620000e+20 0.000 106.306
532. CO2X(49) + CH3O2*(21) ⇔ X(1) + SX(261) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.4-4.8+2.5+6.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(414.141,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 410.4 to 414.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 98.08
S298 (cal/mol*K) = -1.16
G298 (kcal/mol) = 98.42
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3O2*(21), SX(261); CO2X(49), SX(261); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 410.4 to 414.1 kJ/mol to match endothermicity of reaction. CO2X(49)+CH3O2*(21)=X(1)+SX(261) 7.620000e+20 0.000 98.982
533. CO2X(49) + CO2X(49) ⇔ X(1) + SX(262) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -92.8-37.9-19.7-10.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1049.52,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 250.34
S298 (cal/mol*K) = 32.77
G298 (kcal/mol) = 240.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(262); CO2X(49), SX(262); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1047.4 to 1049.5 kJ/mol to match endothermicity of reaction. CO2X(49)+CO2X(49)=X(1)+SX(262) 7.620000e+20 0.000 250.842
534. CO2X(49) + CO2X(49) ⇔ X(1) + SX(263) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -120.7-51.9-29.0-17.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1316.62,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1315.1 to 1316.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 314.32
S298 (cal/mol*K) = 22.74
G298 (kcal/mol) = 307.54
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CO2X(49), SX(263); CO2X(49), SX(263); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1315.1 to 1316.6 kJ/mol to match endothermicity of reaction. CO2X(49)+CO2X(49)=X(1)+SX(263) 7.620000e+20 0.000 314.679
541. COX(58) ⇔ O*(11) + CX(264) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.5+1.9+5.4+7.2
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(197.389,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 46.28
S298 (cal/mol*K) = 3.66
G298 (kcal/mol) = 45.19
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: COX(58), O*(11); COX(58), CX(264); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 197.4 kJ/mol to match endothermicity of reaction. COX(58)=O*(11)+CX(264) 8.960000e+10 0.422 47.177
542. X(1) + COX(58) ⇔ O*(11) + C(T)X(265) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -54.4-18.7-6.8-0.9
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(682.639,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 163.15
S298 (cal/mol*K) = 4.90
G298 (kcal/mol) = 161.70
! Template reaction: Surface_Dissociation ! Flux pairs: COX(58), O*(11); COX(58), C(T)X(265); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+COX(58)=O*(11)+C(T)X(265) 8.733000e+20 0.000 163.155
543. X(1) + COX(58) ⇔ O(T)X(225) + CX(264) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.2-3.4+4.2+8.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(438.116,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 104.57
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = 103.10
! Template reaction: Surface_Dissociation ! Flux pairs: COX(58), CX(264); COX(58), O(T)X(225); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 437.5 to 438.1 kJ/mol to match endothermicity of reaction. X(1)+COX(58)=O(T)X(225)+CX(264) 1.460000e+24 -0.213 104.712
544. COX(58) + CO2(4) ⇔ SX(247) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(887.925,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 211.79
S298 (cal/mol*K) = -37.91
G298 (kcal/mol) = 223.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(247); COX(58), SX(247); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 886.1 to 887.9 kJ/mol to match endothermicity of reaction. COX(58)+CO2(4)=SX(247) 1.000e-01 0.000 212.219 STICK
545. COX(58) + CO2(4) ⇔ SX(248) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(524.783,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.59
S298 (cal/mol*K) = -12.21
G298 (kcal/mol) = 128.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(248); COX(58), SX(248); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 521.3 to 524.8 kJ/mol to match endothermicity of reaction. COX(58)+CO2(4)=SX(248) 1.000e-01 0.000 125.426 STICK
546. COX(58) + CH2O(6) ⇔ SX(266) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(564.901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 134.39
S298 (cal/mol*K) = -62.35
G298 (kcal/mol) = 152.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(266); COX(58), SX(266); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 562.3 to 564.9 kJ/mol to match endothermicity of reaction. COX(58)+CH2O(6)=SX(266) 5.000e-02 0.000 135.015 STICK
547. COX(58) + CH2O(6) ⇔ SX(267) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(408.84,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 96.89
S298 (cal/mol*K) = -12.70
G298 (kcal/mol) = 100.67
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(267); COX(58), SX(267); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 405.4 to 408.8 kJ/mol to match endothermicity of reaction. COX(58)+CH2O(6)=SX(267) 5.000e-02 0.000 97.715 STICK
548. COX(58) + HCOOH(7) ⇔ SX(268) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(675.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 161.21
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = 172.14
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(268); COX(58), SX(268); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 674.5 to 675.5 kJ/mol to match endothermicity of reaction. COX(58)+HCOOH(7)=SX(268) 5.000e-02 0.000 161.448 STICK
549. COX(58) + HCOOH(7) ⇔ SX(269) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(480.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 114.50
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = 117.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(269); COX(58), SX(269); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 479.1 to 480.9 kJ/mol to match endothermicity of reaction. COX(58)+HCOOH(7)=SX(269) 5.000e-02 0.000 114.947 STICK
550. COX(58) + HCOOCH3(9) ⇔ SX(270) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(678.51,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 162.02
S298 (cal/mol*K) = -38.66
G298 (kcal/mol) = 173.55
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(270); COX(58), SX(270); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 677.9 to 678.5 kJ/mol to match endothermicity of reaction. COX(58)+HCOOCH3(9)=SX(270) 5.000e-02 0.000 162.168 STICK
551. COX(58) + HCOOCH3(9) ⇔ SX(271) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(483.948,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 115.31
S298 (cal/mol*K) = -13.45
G298 (kcal/mol) = 119.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(271); COX(58), SX(271); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 482.5 to 483.9 kJ/mol to match endothermicity of reaction. COX(58)+HCOOCH3(9)=SX(271) 5.000e-02 0.000 115.666 STICK
553. O2X2(177) + CX(264) ⇔ O*(11) + COX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -95.47
S298 (cal/mol*K) = -5.60
G298 (kcal/mol) = -93.80
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(177), COX(58); CX(264), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(177)+CX(264)=O*(11)+COX(58) 4.860000e+21 -0.312 28.418
554. CO2X3(226) ⇔ O*(11) + COX(58) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -178.47
S298 (cal/mol*K) = -11.46
G298 (kcal/mol) = -175.06
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CO2X3(226), COX(58); CO2X3(226), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation CO2X3(226)=O*(11)+COX(58) 1.792000e+11 0.422 0.000
555. X(1) + CO2X2(272) ⇔ O*(11) + COX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -112.36
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = -110.74
! Template reaction: Surface_Dissociation ! Flux pairs: CO2X2(272), COX(58); CO2X2(272), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CO2X2(272)=O*(11)+COX(58) 2.551045e+21 0.000 24.790
557. X(1) + HOCOX(60) ⇔ OH*(12) + COX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.42
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -11.15
! Template reaction: Surface_Dissociation ! Flux pairs: HOCOX(60), OH*(12); HOCOX(60), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+HOCOX(60)=OH*(12)+COX(58) 1.460000e+24 -0.213 12.978
559. H2O*(13) + COX(58) ⇔ H*(10) + HOCOX(60) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.2+11.7+13.0
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(131.735,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 129.9 to 131.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.05
S298 (cal/mol*K) = -8.53
G298 (kcal/mol) = 33.59
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 129.9 to 131.7 kJ/mol to match endothermicity of reaction. H2O*(13)+COX(58)=H*(10)+HOCOX(60) 2.073936e+17 0.937 31.485
560. O*(11) + C2OX2(273) ⇔ CO*(14) + COX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -152.46
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -151.55
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX2(273), COX(58); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX2(273)=CO*(14)+COX(58) 3.298000e+21 0.000 0.000
561. CX(264) + CO2X(49) ⇔ CO*(14) + COX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.48
S298 (cal/mol*K) = 3.74
G298 (kcal/mol) = -13.59
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X(49), COX(58); CX(264), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(264)+CO2X(49)=CO*(14)+COX(58) 2.430000e+21 -0.312 28.418
562. SX(274) ⇔ CO*(14) + COX(58) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -31.15
G298 (kcal/mol) = -183.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(274), COX(58); SX(274), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(274)=CO*(14)+COX(58) 8.960000e+10 0.422 0.000
563. X(1) + SX(275) ⇔ CO*(14) + COX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -202.28
S298 (cal/mol*K) = 24.30
G298 (kcal/mol) = -209.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(275), COX(58); SX(275), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(275)=CO*(14)+COX(58) 1.460000e+24 -0.213 12.978
564. CO*(14) + COX(58) ⇔ X(1) + SX(276) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -89.1-35.8-18.0-9.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(1021.64,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1021.5 to 1021.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 244.14
S298 (cal/mol*K) = 31.17
G298 (kcal/mol) = 234.85
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(58), SX(276); CO*(14), SX(276); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1021.5 to 1021.6 kJ/mol to match endothermicity of reaction. CO*(14)+COX(58)=X(1)+SX(276) 3.799000e+21 0.000 244.177
565. COX(58) + CO2*(15) ⇔ X(1) + SX(247) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -71.6-26.6-11.6-4.1
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(861.481,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 205.32
S298 (cal/mol*K) = -15.38
G298 (kcal/mol) = 209.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(58), SX(247); CO2*(15), SX(247); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 859.1 to 861.5 kJ/mol to match endothermicity of reaction. COX(58)+CO2*(15)=X(1)+SX(247) 2.325841e+22 0.000 205.899
566. COX(58) + CO2*(15) ⇔ X(1) + SX(248) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.6-8.7-0.1+4.2
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(498.339,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 494.2 to 498.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 118.12
S298 (cal/mol*K) = 10.32
G298 (kcal/mol) = 115.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(58), SX(248); CO2*(15), SX(248); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 494.2 to 498.3 kJ/mol to match endothermicity of reaction. COX(58)+CO2*(15)=X(1)+SX(248) 7.849146e+22 -0.517 119.106
567. COX(58) + CO2*(15) ⇔ O*(11) + SX(277) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.7+11.3+12.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(149.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 146.1 to 149.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.91
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = 34.15
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 146.1 to 149.7 kJ/mol to match endothermicity of reaction. COX(58)+CO2*(15)=O*(11)+SX(277) 3.628000e+20 0.000 35.776
568. COX(58) + CO2*(15) ⇔ CX(264) + CO3X2(242) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.8-10.1-1.2+3.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(510.341,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 506.0 to 510.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 120.95
S298 (cal/mol*K) = 2.43
G298 (kcal/mol) = 120.23
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 506.0 to 510.3 kJ/mol to match endothermicity of reaction. COX(58)+CO2*(15)=CX(264)+CO3X2(242) 3.628000e+20 0.000 121.974
569. COX(58) + CO2*(15) ⇔ O*(11) + SX(275) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -72.6-28.0-13.2-5.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(853.865,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 851.7 to 853.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 203.57
S298 (cal/mol*K) = -40.30
G298 (kcal/mol) = 215.57
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 851.7 to 853.9 kJ/mol to match endothermicity of reaction. COX(58)+CO2*(15)=O*(11)+SX(275) 3.628000e+20 0.000 204.079
570. COX(58) + CO2*(15) ⇔ CX(264) + CO3X2(243) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -58.6-21.0-8.5-2.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(719.502,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 714.8 to 719.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 170.84
S298 (cal/mol*K) = 6.12
G298 (kcal/mol) = 169.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 714.8 to 719.5 kJ/mol to match endothermicity of reaction. COX(58)+CO2*(15)=CX(264)+CO3X2(243) 3.628000e+20 0.000 171.965
572. X(1) + SX(278) ⇔ COX(58) + HCO*(16) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -41.23
S298 (cal/mol*K) = -3.19
G298 (kcal/mol) = -40.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(278), HCO*(16); SX(278), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(278)=COX(58)+HCO*(16) 7.359755e+22 -0.106 6.489
573. COX(58) + HCO*(16) ⇔ X(1) + SX(279) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.2-24.2-10.5-3.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(786.084,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 187.77
S298 (cal/mol*K) = 22.10
G298 (kcal/mol) = 181.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(58), SX(279); HCO*(16), SX(279); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 785.6 to 786.1 kJ/mol to match endothermicity of reaction. COX(58)+HCO*(16)=X(1)+SX(279) 7.620000e+20 0.000 187.879
574. O*(11) + SX(278) ⇔ COX(58) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.58
S298 (cal/mol*K) = 3.94
G298 (kcal/mol) = -27.76
! Template reaction: Surface_Abstraction ! Flux pairs: SX(278), HCOO*(17); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(278)=COX(58)+HCOO*(17) 3.298000e+21 0.000 0.000
575. X(1) + SX(251) ⇔ COX(58) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -18.99
S298 (cal/mol*K) = -3.12
G298 (kcal/mol) = -18.06
! Template reaction: Surface_Dissociation ! Flux pairs: SX(251), HCOO*(17); SX(251), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(251)=COX(58)+HCOO*(17) 1.460000e+24 -0.213 12.978
576. CO*(14) + HOCOX(60) ⇔ COX(58) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.69
S298 (cal/mol*K) = 5.25
G298 (kcal/mol) = -2.25
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), COOH*(18); CO*(14), COX(58); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CO*(14)+HOCOX(60)=COX(58)+COOH*(18) 1.390000e+21 0.101 4.541
577. X(1) + SX(280) ⇔ COX(58) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -14.33
S298 (cal/mol*K) = 0.68
G298 (kcal/mol) = -14.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(280), COOH*(18); SX(280), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(280)=COX(58)+COOH*(18) 7.359755e+22 -0.106 6.489
578. COX(58) + COOH*(18) ⇔ X(1) + SX(281) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -59.5-21.3-8.6-2.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(731.598,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 728.9 to 731.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 174.22
S298 (cal/mol*K) = 15.22
G298 (kcal/mol) = 169.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(58), SX(281); COOH*(18), SX(281); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 728.9 to 731.6 kJ/mol to match endothermicity of reaction. COX(58)+COOH*(18)=X(1)+SX(281) 7.620000e+20 0.000 174.856
580. COX(58) + CH2O*(19) ⇔ H*(10) + SX(278) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+8.3+11.0+12.5
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(150.718,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW Ea raised from 149.7 to 150.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 35.77
S298 (cal/mol*K) = -11.75
G298 (kcal/mol) = 39.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW ! Ea raised from 149.7 to 150.7 kJ/mol to match endothermicity of reaction. COX(58)+CH2O*(19)=H*(10)+SX(278) 2.073936e+17 0.937 36.022
581. COX(58) + CH2O*(19) ⇔ X(1) + SX(266) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.9-13.8-3.1+2.3
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(614.553,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 146.88
S298 (cal/mol*K) = -42.88
G298 (kcal/mol) = 159.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(58), SX(266); CH2O*(19), SX(266); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW COX(58)+CH2O*(19)=X(1)+SX(266) 2.176000e+22 0.000 146.882
582. COX(58) + CH2O*(19) ⇔ X(1) + SX(267) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-4.4+3.6+7.5
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(458.045,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.37
S298 (cal/mol*K) = 6.77
G298 (kcal/mol) = 107.36
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: COX(58), SX(267); CH2O*(19), SX(267); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 457.6 to 458.0 kJ/mol to match endothermicity of reaction. COX(58)+CH2O*(19)=X(1)+SX(267) 3.234000e+23 0.000 109.475
583. COX(58) + CH2O*(19) ⇔ O*(11) + SX(282) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.4+2.4+7.0+9.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(264.751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.01
S298 (cal/mol*K) = 1.44
G298 (kcal/mol) = 62.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 263.6 to 264.8 kJ/mol to match endothermicity of reaction. COX(58)+CH2O*(19)=O*(11)+SX(282) 1.814000e+20 0.000 63.277
584. COX(58) + CH2O*(19) ⇔ CX(264) + SX(257) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.3-5.5+1.7+5.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(417.214,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 99.47
S298 (cal/mol*K) = -2.61
G298 (kcal/mol) = 100.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 416.2 to 417.2 kJ/mol to match endothermicity of reaction. COX(58)+CH2O*(19)=CX(264)+SX(257) 1.814000e+20 0.000 99.717
585. COX(58) + CH2O*(19) ⇔ O*(11) + SX(283) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -52.4-18.1-6.6-0.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(657.575,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 157.16
S298 (cal/mol*K) = -65.43
G298 (kcal/mol) = 176.66
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW COX(58)+CH2O*(19)=O*(11)+SX(283) 1.814000e+20 0.000 157.164
586. COX(58) + CH2O*(19) ⇔ CX(264) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.7-15.7-5.1+0.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(612.281,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 145.69
S298 (cal/mol*K) = -2.69
G298 (kcal/mol) = 146.49
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 609.6 to 612.3 kJ/mol to match endothermicity of reaction. COX(58)+CH2O*(19)=CX(264)+SX(259) 1.814000e+20 0.000 146.339
587. O*(11) + SX(284) ⇔ COX(58) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.05
S298 (cal/mol*K) = -3.65
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Abstraction ! Flux pairs: SX(284), CH3O*(20); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(284)=COX(58)+CH3O*(20) 3.298000e+21 0.000 0.000
588. X(1) + SX(285) ⇔ COX(58) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -19.42
S298 (cal/mol*K) = -7.08
G298 (kcal/mol) = -17.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(285), CH3O*(20); SX(285), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(285)=COX(58)+CH3O*(20) 1.460000e+24 -0.213 12.978
589. O*(11) + SX(286) ⇔ COX(58) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -12.53
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -13.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(286), CH3O2*(21); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(286)=COX(58)+CH3O2*(21) 3.298000e+21 0.000 0.000
590. X(1) + SX(287) ⇔ COX(58) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -10.86
S298 (cal/mol*K) = 4.01
G298 (kcal/mol) = -12.05
! Template reaction: Surface_Dissociation ! Flux pairs: SX(287), CH3O2*(21); SX(287), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(287)=COX(58)+CH3O2*(21) 1.460000e+24 -0.213 12.978
591. COX(58) + CH3OH*(22) ⇔ OH*(12) + SX(284) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.6+11.3+12.7
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(144.907,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 29.25
S298 (cal/mol*K) = -2.98
G298 (kcal/mol) = 30.14
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW COX(58)+CH3OH*(22)=OH*(12)+SX(284) 1.466465e+17 1.013 34.634
593. COX(58) + CH3OH*(22) ⇔ HOCOX(60) + CH3X(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+13.2+15.4+16.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(127.578,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = 30.92
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW COX(58)+CH3OH*(22)=HOCOX(60)+CH3X(53) 1.405000e+24 -0.101 30.492
595. COX(58) + CH3OH*(22) ⇔ H*(10) + SX(286) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+9.3+11.8+13.1
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(133.39,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW Ea raised from 132.5 to 133.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.67
S298 (cal/mol*K) = -4.60
G298 (kcal/mol) = 33.04
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW ! Ea raised from 132.5 to 133.4 kJ/mol to match endothermicity of reaction. COX(58)+CH3OH*(22)=H*(10)+SX(286) 3.110904e+17 0.937 31.881
596. COX(58) + CH3OH*(22) ⇔ H*(10) + SX(285) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+8.5+11.1+12.5
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(140.044,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW Ea raised from 138.9 to 140.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 33.20
S298 (cal/mol*K) = -3.96
G298 (kcal/mol) = 34.38
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW ! Ea raised from 138.9 to 140.0 kJ/mol to match endothermicity of reaction. COX(58)+CH3OH*(22)=H*(10)+SX(285) 1.036968e+17 0.937 33.471
597. O*(11) + SX(274) ⇔ COX(58) + CO2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -226.94
S298 (cal/mol*K) = -38.55
G298 (kcal/mol) = -215.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(274), CO2X(49); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(274)=COX(58)+CO2X(49) 3.298000e+21 0.000 0.000
598. CO*(14) + CO2X3(226) ⇔ COX(58) + CO2X(49) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -212.27
S298 (cal/mol*K) = -18.85
G298 (kcal/mol) = -206.65
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(226), CO2X(49); CO*(14), COX(58); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+CO2X3(226)=COX(58)+CO2X(49) 2.780000e+21 0.101 4.541
599. X(1) + SX(288) ⇔ COX(58) + CO2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -164.98
S298 (cal/mol*K) = -26.12
G298 (kcal/mol) = -157.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(288), CO2X(49); SX(288), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(288)=COX(58)+CO2X(49) 7.359755e+22 -0.106 6.489
600. X(1) + SX(289) ⇔ COX(58) + CO2X(49) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -227.10
S298 (cal/mol*K) = -18.51
G298 (kcal/mol) = -221.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(289), CO2X(49); SX(289), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(289)=COX(58)+CO2X(49) 1.460000e+24 -0.213 12.978
601. COX(58) + CO2X(49) ⇔ X(1) + SX(290) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -150.3-66.7-38.8-24.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1600.09,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1599.6 to 1600.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 382.31
S298 (cal/mol*K) = 31.86
G298 (kcal/mol) = 372.82
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: COX(58), SX(290); CO2X(49), SX(290); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1599.6 to 1600.1 kJ/mol to match endothermicity of reaction. COX(58)+CO2X(49)=X(1)+SX(290) 7.620000e+20 0.000 382.431
603. O*(11) + C2OX3(291) ⇔ COX(58) + COX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -298.93
S298 (cal/mol*K) = -25.27
G298 (kcal/mol) = -291.40
! Template reaction: Surface_Abstraction ! Flux pairs: C2OX3(291), COX(58); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+C2OX3(291)=COX(58)+COX(58) 3.298000e+21 0.000 0.000
604. CX(264) + CO2X3(226) ⇔ COX(58) + COX(58) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -224.75
S298 (cal/mol*K) = -15.11
G298 (kcal/mol) = -220.25
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(226), COX(58); CX(264), COX(58); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(264)+CO2X3(226)=COX(58)+COX(58) 4.860000e+21 -0.312 28.418
605. SX(292) ⇔ COX(58) + COX(58) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -305.57
S298 (cal/mol*K) = -30.86
G298 (kcal/mol) = -296.38
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(292), COX(58); SX(292), COX(58); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(292)=COX(58)+COX(58) 8.960000e+10 0.422 0.000
606. X(1) + SX(293) ⇔ COX(58) + COX(58) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -200.96
S298 (cal/mol*K) = -17.73
G298 (kcal/mol) = -195.67
! Template reaction: Surface_Dissociation ! Flux pairs: SX(293), COX(58); SX(293), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(293)=COX(58)+COX(58) 1.460000e+24 -0.213 12.978
607. CHOX2(59) ⇔ O*(11) + CHX(294) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.2346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.67
S298 (cal/mol*K) = -2.06
G298 (kcal/mol) = 15.28
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CHOX2(59), O*(11); CHOX2(59), CHX(294); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.2 kJ/mol to match endothermicity of reaction. CHOX2(59)=O*(11)+CHX(294) 8.960000e+10 0.422 14.635
608. CHOX2(59) ⇔ CHOX2(295) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -46.3-17.1-7.4-2.5
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(558.425,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 133.47
S298 (cal/mol*K) = 13.38
G298 (kcal/mol) = 129.48
! Template reaction: Surface_Migration ! Flux pairs: CHOX2(59), CHOX2(295); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration CHOX2(59)=CHOX2(295) 1.112889e+12 0.000 133.467
609. X(1) + CHOX2(59) ⇔ O*(11) + CHX2(296) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-9.5-0.7+3.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(506.976,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 121.17
S298 (cal/mol*K) = 6.54
G298 (kcal/mol) = 119.22
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(59), O*(11); CHOX2(59), CHX2(296); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(59)=O*(11)+CHX2(296) 8.733000e+20 0.000 121.170
610. X(1) + CHOX2(59) ⇔ O(T)X(225) + CHX(294) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.243,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 72.95
S298 (cal/mol*K) = -0.79
G298 (kcal/mol) = 73.19
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX2(59), CHX(294); CHOX2(59), O(T)X(225); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX2(59)=O(T)X(225)+CHX(294) 1.460000e+24 -0.213 72.955
611. CO2(4) + CHOX2(59) ⇔ SX(249) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(462.054,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.43
S298 (cal/mol*K) = -23.59
G298 (kcal/mol) = 117.46
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(249); CHOX2(59), SX(249); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CHOX2(59)=SX(249) 1.000e-01 0.000 110.434 STICK
612. CO2(4) + CHOX2(59) ⇔ SX(250) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(585.178,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.75
S298 (cal/mol*K) = -26.63
G298 (kcal/mol) = 147.68
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(250); CHOX2(59), SX(250); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 584.7 to 585.2 kJ/mol to match endothermicity of reaction. CO2(4)+CHOX2(59)=SX(250) 1.000e-01 0.000 139.861 STICK
613. CHOX2(59) + CH2O(6) ⇔ SX(297) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(380.132,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 90.85
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 99.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(297); CHOX2(59), SX(297); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(59)+CH2O(6)=SX(297) 5.000e-02 0.000 90.854 STICK
614. CHOX2(59) + CH2O(6) ⇔ SX(298) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(551.637,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 131.58
S298 (cal/mol*K) = -30.84
G298 (kcal/mol) = 140.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(298); CHOX2(59), SX(298); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 550.5 to 551.6 kJ/mol to match endothermicity of reaction. CHOX2(59)+CH2O(6)=SX(298) 5.000e-02 0.000 131.844 STICK
615. CHOX2(59) + HCOOH(7) ⇔ SX(299) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(462.009,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 110.42
S298 (cal/mol*K) = -19.78
G298 (kcal/mol) = 116.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(299); CHOX2(59), SX(299); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(59)+HCOOH(7)=SX(299) 5.000e-02 0.000 110.423 STICK
616. CHOX2(59) + HCOOH(7) ⇔ SX(300) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(617.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 147.48
S298 (cal/mol*K) = -26.45
G298 (kcal/mol) = 155.36
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(300); CHOX2(59), SX(300); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(59)+HCOOH(7)=SX(300) 5.000e-02 0.000 147.477 STICK
617. CHOX2(59) + HCOOCH3(9) ⇔ SX(301) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(465.4,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 111.23
S298 (cal/mol*K) = -21.77
G298 (kcal/mol) = 117.72
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(301); CHOX2(59), SX(301); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(59)+HCOOCH3(9)=SX(301) 5.000e-02 0.000 111.233 STICK
618. CHOX2(59) + HCOOCH3(9) ⇔ SX(302) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(620.433,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 148.29
S298 (cal/mol*K) = -28.43
G298 (kcal/mol) = 156.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(302); CHOX2(59), SX(302); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CHOX2(59)+HCOOCH3(9)=SX(302) 5.000e-02 0.000 148.287 STICK
620. O2X2(177) + CHX(294) ⇔ O*(11) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.86
S298 (cal/mol*K) = 0.11
G298 (kcal/mol) = -63.89
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(177), CHOX2(59); CHX(294), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(177)+CHX(294)=O*(11)+CHOX2(59) 8.800000e+22 0.101 10.134
621. SX(303) ⇔ O*(11) + CHOX2(59) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.4+12.5+12.6+12.6
SurfaceArrhenius(A=(1.792e+11,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -101.03
S298 (cal/mol*K) = -10.30
G298 (kcal/mol) = -97.96
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(303), CHOX2(59); SX(303), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Bidentate_Dissociation SX(303)=O*(11)+CHOX2(59) 1.792000e+11 0.422 0.000
622. X(1) + SX(304) ⇔ O*(11) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -119.84
S298 (cal/mol*K) = -9.85
G298 (kcal/mol) = -116.90
! Template reaction: Surface_Dissociation ! Flux pairs: SX(304), CHOX2(59); SX(304), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(304)=O*(11)+CHOX2(59) 2.551045e+21 0.000 24.790
627. O*(11) + HCCOX(305) ⇔ CO*(14) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -84.45
S298 (cal/mol*K) = -3.73
G298 (kcal/mol) = -83.34
! Template reaction: Surface_Abstraction ! Flux pairs: HCCOX(305), CHOX2(59); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+HCCOX(305)=CO*(14)+CHOX2(59) 3.298000e+21 0.000 0.000
628. CO*(14) + CHOX2(59) ⇔ CO2X(49) + CHX(294) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.13
S298 (cal/mol*K) = -9.46
G298 (kcal/mol) = -16.32
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(59), CO2X(49); CO*(14), CHX(294); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CHOX2(59)=CO2X(49)+CHX(294) 1.390000e+21 0.101 4.541
629. SX(306) ⇔ CO*(14) + CHOX2(59) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -119.87
S298 (cal/mol*K) = -12.08
G298 (kcal/mol) = -116.27
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(306), CHOX2(59); SX(306), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(306)=CO*(14)+CHOX2(59) 8.960000e+10 0.422 0.000
630. X(1) + SX(307) ⇔ CO*(14) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -122.21
S298 (cal/mol*K) = -13.43
G298 (kcal/mol) = -118.20
! Template reaction: Surface_Dissociation ! Flux pairs: SX(307), CHOX2(59); SX(307), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(307)=CO*(14)+CHOX2(59) 1.460000e+24 -0.213 12.978
631. CO*(14) + CHOX2(59) ⇔ X(1) + SX(279) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -64.9-23.7-9.9-3.0
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(789.483,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 188.69
S298 (cal/mol*K) = 23.18
G298 (kcal/mol) = 181.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(59), SX(279); CO*(14), SX(279); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CHOX2(59)=X(1)+SX(279) 3.799000e+21 0.000 188.691
632. CO2*(15) + CHOX2(59) ⇔ X(1) + SX(249) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-4.4+3.2+7.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(435.091,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 103.96
S298 (cal/mol*K) = -1.06
G298 (kcal/mol) = 104.28
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(59), SX(249); CO2*(15), SX(249); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 435.0 to 435.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(59)=X(1)+SX(249) 2.325841e+22 0.000 103.989
633. CO2*(15) + CHOX2(59) ⇔ X(1) + SX(250) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.9-11.8-2.2+2.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(558.733,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 557.6 to 558.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 133.28
S298 (cal/mol*K) = -4.10
G298 (kcal/mol) = 134.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(59), SX(250); CO2*(15), SX(250); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 557.6 to 558.7 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(59)=X(1)+SX(250) 7.849146e+22 -0.517 133.540
634. CO2*(15) + CHOX2(59) ⇔ O*(11) + SX(308) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.5+2.5+7.2+9.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(269.006,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 267.0 to 269.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.81
S298 (cal/mol*K) = -4.36
G298 (kcal/mol) = 65.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 267.0 to 269.0 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(59)=O*(11)+SX(308) 3.628000e+20 0.000 64.294
635. CO2*(15) + CHOX2(59) ⇔ CO3X2(242) + CHX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.0+3.5+6.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(374.187,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 373.8 to 374.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 89.34
S298 (cal/mol*K) = -3.29
G298 (kcal/mol) = 90.32
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 373.8 to 374.2 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(59)=CO3X2(242)+CHX(294) 3.628000e+20 0.000 89.433
637. CO2*(15) + CHOX2(59) ⇔ O*(11) + SX(307) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.4-10.4-1.4+3.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(516.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 123.49
S298 (cal/mol*K) = -2.56
G298 (kcal/mol) = 124.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX2(59)=O*(11)+SX(307) 3.628000e+20 0.000 123.488
638. CO2*(15) + CHOX2(59) ⇔ CO3X2(243) + CHX(294) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.9-3.8+1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(583.348,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 582.5 to 583.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.23
S298 (cal/mol*K) = 0.40
G298 (kcal/mol) = 139.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 582.5 to 583.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX2(59)=CO3X2(243)+CHX(294) 3.628000e+20 0.000 139.423
641. X(1) + SX(309) ⇔ HCO*(16) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.18
S298 (cal/mol*K) = 1.50
G298 (kcal/mol) = -31.63
! Template reaction: Surface_Dissociation ! Flux pairs: SX(309), HCO*(16); SX(309), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(309)=HCO*(16)+CHOX2(59) 7.359755e+22 -0.106 6.489
642. HCO*(16) + CHOX2(59) ⇔ X(1) + SX(310) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -80.5-31.8-15.6-7.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(932.635,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 222.91
S298 (cal/mol*K) = 5.86
G298 (kcal/mol) = 221.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(59), SX(310); HCO*(16), SX(310); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CHOX2(59)=X(1)+SX(310) 7.620000e+20 0.000 222.905
643. O*(11) + SX(309) ⇔ CHOX2(59) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -16.54
S298 (cal/mol*K) = 8.63
G298 (kcal/mol) = -19.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(309), HCOO*(17); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(309)=CHOX2(59)+HCOO*(17) 3.298000e+21 0.000 0.000
644. X(1) + SX(311) ⇔ CHOX2(59) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.7+10.6+13.5+15.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(170.937,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 40.85
S298 (cal/mol*K) = 3.73
G298 (kcal/mol) = 39.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(311), HCOO*(17); SX(311), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(311)=CHOX2(59)+HCOO*(17) 1.460000e+24 -0.213 40.855
646. X(1) + SX(312) ⇔ CHOX2(59) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -2.49
S298 (cal/mol*K) = 3.84
G298 (kcal/mol) = -3.64
! Template reaction: Surface_Dissociation ! Flux pairs: SX(312), COOH*(18); SX(312), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(312)=CHOX2(59)+COOH*(18) 7.359755e+22 -0.106 6.489
647. CHOX2(59) + COOH*(18) ⇔ X(1) + SX(313) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -73.7-28.4-13.3-5.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(866.898,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 207.19
S298 (cal/mol*K) = 0.23
G298 (kcal/mol) = 207.12
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(59), SX(313); COOH*(18), SX(313); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CHOX2(59)+COOH*(18)=X(1)+SX(313) 7.620000e+20 0.000 207.194
649. CHOX2(59) + CH2O*(19) ⇔ H*(10) + SX(309) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 25.73
S298 (cal/mol*K) = -16.44
G298 (kcal/mol) = 30.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX2(59)+CH2O*(19)=H*(10)+SX(309) 2.073936e+17 0.937 29.088
650. CHOX2(59) + CH2O*(19) ⇔ X(1) + SX(297) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.8-4.2+3.3+7.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(432.384,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 103.34
S298 (cal/mol*K) = -7.99
G298 (kcal/mol) = 105.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(59), SX(297); CH2O*(19), SX(297); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CHOX2(59)+CH2O*(19)=X(1)+SX(297) 2.176000e+22 0.000 103.342
651. CHOX2(59) + CH2O*(19) ⇔ X(1) + SX(298) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.5-12.0-1.5+3.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(602.794,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 144.07
S298 (cal/mol*K) = -11.38
G298 (kcal/mol) = 147.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CHOX2(59), SX(298); CH2O*(19), SX(298); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CHOX2(59)+CH2O*(19)=X(1)+SX(298) 3.234000e+23 0.000 144.071
652. CHOX2(59) + CH2O*(19) ⇔ O*(11) + SX(314) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.8+2.7+7.2+9.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(259.346,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 61.99
S298 (cal/mol*K) = -10.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(59)+CH2O*(19)=O*(11)+SX(314) 1.814000e+20 0.000 61.985
653. CHOX2(59) + CH2O*(19) ⇔ CHX(294) + SX(257) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(283.926,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.86
S298 (cal/mol*K) = -8.33
G298 (kcal/mol) = 70.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(59)+CH2O*(19)=CHX(294)+SX(257) 1.814000e+20 0.000 67.860
655. CHOX2(59) + CH2O*(19) ⇔ O*(11) + SX(315) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.3-8.5-0.3+3.9
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(474.489,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 113.41
S298 (cal/mol*K) = -9.69
G298 (kcal/mol) = 116.29
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(59)+CH2O*(19)=O*(11)+SX(315) 1.814000e+20 0.000 113.406
656. CHOX2(59) + CH2O*(19) ⇔ CHX(294) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.08
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = 116.58
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX2(59)+CH2O*(19)=CHX(294)+SX(259) 1.814000e+20 0.000 114.081
658. O*(11) + SX(316) ⇔ CHOX2(59) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.71
S298 (cal/mol*K) = -0.84
G298 (kcal/mol) = -0.45
! Template reaction: Surface_Abstraction ! Flux pairs: SX(316), CH3O*(20); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(316)=CHOX2(59)+CH3O*(20) 3.298000e+21 0.000 0.000
659. X(1) + SX(54) ⇔ CHOX2(59) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.5+10.5+13.5+14.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(172.973,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 41.28
S298 (cal/mol*K) = 0.91
G298 (kcal/mol) = 41.01
! Template reaction: Surface_Dissociation ! Flux pairs: SX(54), CH3O*(20); SX(54), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 172.7 to 173.0 kJ/mol to match endothermicity of reaction. X(1)+SX(54)=CHOX2(59)+CH3O*(20) 1.460000e+24 -0.213 41.342
660. O*(11) + SX(317) ⇔ CHOX2(59) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -1.61
S298 (cal/mol*K) = 7.76
G298 (kcal/mol) = -3.92
! Template reaction: Surface_Abstraction ! Flux pairs: SX(317), CH3O2*(21); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(317)=CHOX2(59)+CH3O2*(21) 3.298000e+21 0.000 0.000
661. X(1) + SX(318) ⇔ CHOX2(59) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+8.8+12.3+14.1
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(204.981,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 48.99
S298 (cal/mol*K) = 9.48
G298 (kcal/mol) = 46.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(318), CH3O2*(21); SX(318), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(318)=CHOX2(59)+CH3O2*(21) 1.460000e+24 -0.213 48.992
662. CHOX2(59) + CH3OH*(22) ⇔ OH*(12) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 17.90
S298 (cal/mol*K) = -5.79
G298 (kcal/mol) = 19.63
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX2(59)+CH3OH*(22)=OH*(12)+SX(316) 1.036968e+17 0.937 29.088
666. CHOX2(59) + CH3OH*(22) ⇔ H*(10) + SX(317) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 20.75
S298 (cal/mol*K) = -7.77
G298 (kcal/mol) = 23.06
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX2(59)+CH3OH*(22)=H*(10)+SX(317) 3.110904e+17 0.937 29.088
667. CHOX2(59) + CH3OH*(22) ⇔ H*(10) + SX(54) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -27.50
S298 (cal/mol*K) = -11.96
G298 (kcal/mol) = -23.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX2(59)+CH3OH*(22)=H*(10)+SX(54) 1.036968e+17 0.937 29.088
668. O*(11) + SX(306) ⇔ CO2X(49) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -153.68
S298 (cal/mol*K) = -19.48
G298 (kcal/mol) = -147.87
! Template reaction: Surface_Abstraction ! Flux pairs: SX(306), CO2X(49); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(306)=CO2X(49)+CHOX2(59) 3.298000e+21 0.000 0.000
669. CO*(14) + SX(303) ⇔ CO2X(49) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -134.83
S298 (cal/mol*K) = -17.70
G298 (kcal/mol) = -129.56
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), CO2X(49); CO*(14), CHOX2(59); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(303)=CO2X(49)+CHOX2(59) 2.780000e+21 0.101 4.541
670. X(1) + SX(319) ⇔ CO2X(49) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -133.74
S298 (cal/mol*K) = -17.68
G298 (kcal/mol) = -128.47
! Template reaction: Surface_Dissociation ! Flux pairs: SX(319), CO2X(49); SX(319), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(319)=CO2X(49)+CHOX2(59) 7.359755e+22 -0.106 6.489
671. X(1) + SX(320) ⇔ CO2X(49) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -149.65
S298 (cal/mol*K) = -18.73
G298 (kcal/mol) = -144.07
! Template reaction: Surface_Dissociation ! Flux pairs: SX(320), CO2X(49); SX(320), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(320)=CO2X(49)+CHOX2(59) 1.460000e+24 -0.213 12.978
672. CO2X(49) + CHOX2(59) ⇔ X(1) + SX(321) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -138.4-60.8-34.9-21.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1486.51,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 355.28
S298 (cal/mol*K) = 19.58
G298 (kcal/mol) = 349.45
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CHOX2(59), SX(321); CO2X(49), SX(321); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(49)+CHOX2(59)=X(1)+SX(321) 7.620000e+20 0.000 355.285
674. O*(11) + SX(322) ⇔ COX(58) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -248.66
S298 (cal/mol*K) = -20.95
G298 (kcal/mol) = -242.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(322), CHOX2(59); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(322)=COX(58)+CHOX2(59) 3.298000e+21 0.000 0.000
675. CO2X3(226) + CHX(294) ⇔ COX(58) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.14
S298 (cal/mol*K) = -9.40
G298 (kcal/mol) = -190.34
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(226), CHOX2(59); CHX(294), COX(58); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(226)+CHX(294)=COX(58)+CHOX2(59) 8.800000e+22 0.101 10.134
676. O*(11) + SX(323) ⇔ COX(58) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -257.96
S298 (cal/mol*K) = -25.87
G298 (kcal/mol) = -250.25
! Template reaction: Surface_Abstraction ! Flux pairs: SX(323), COX(58); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(323)=COX(58)+CHOX2(59) 3.298000e+21 0.000 0.000
677. CX(264) + SX(303) ⇔ COX(58) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.31
S298 (cal/mol*K) = -13.96
G298 (kcal/mol) = -143.15
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), COX(58); CX(264), CHOX2(59); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(264)+SX(303)=COX(58)+CHOX2(59) 4.860000e+21 -0.312 28.418
678. SX(324) ⇔ COX(58) + CHOX2(59) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -225.91
S298 (cal/mol*K) = -28.39
G298 (kcal/mol) = -217.45
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(324), CHOX2(59); SX(324), COX(58); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(324)=COX(58)+CHOX2(59) 8.960000e+10 0.422 0.000
679. X(1) + SX(325) ⇔ COX(58) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -251.10
S298 (cal/mol*K) = -15.59
G298 (kcal/mol) = -246.45
! Template reaction: Surface_Dissociation ! Flux pairs: SX(325), CHOX2(59); SX(325), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(325)=COX(58)+CHOX2(59) 1.460000e+24 -0.213 12.978
680. X(1) + SX(326) ⇔ COX(58) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -140.24
S298 (cal/mol*K) = -10.51
G298 (kcal/mol) = -137.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(326), COX(58); SX(326), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(326)=COX(58)+CHOX2(59) 1.460000e+24 -0.213 12.978
681. O*(11) + SX(327) ⇔ CHOX2(59) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -169.00
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = -163.90
! Template reaction: Surface_Abstraction ! Flux pairs: SX(327), CHOX2(59); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(327)=CHOX2(59)+CHOX2(59) 3.298000e+21 0.000 0.000
682. CHX(294) + SX(303) ⇔ CHOX2(59) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.70
S298 (cal/mol*K) = -8.24
G298 (kcal/mol) = -113.24
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), CHOX2(59); CHX(294), CHOX2(59); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(294)+SX(303)=CHOX2(59)+CHOX2(59) 8.800000e+22 0.101 10.134
684. SX(328) ⇔ CHOX2(59) + CHOX2(59) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -146.25
S298 (cal/mol*K) = -23.17
G298 (kcal/mol) = -139.34
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(328), CHOX2(59); SX(328), CHOX2(59); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(328)=CHOX2(59)+CHOX2(59) 8.960000e+10 0.422 0.000
685. X(1) + SX(329) ⇔ CHOX2(59) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -173.66
S298 (cal/mol*K) = -14.44
G298 (kcal/mol) = -169.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(329), CHOX2(59); SX(329), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(329)=CHOX2(59)+CHOX2(59) 1.460000e+24 -0.213 12.978
687. SX(51) ⇔ SX(330) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.8-26.9-13.9-7.4
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(745.652,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 178.22
S298 (cal/mol*K) = 17.08
G298 (kcal/mol) = 173.12
! Template reaction: Surface_Migration ! Flux pairs: SX(51), SX(330); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(51)=SX(330) 1.112889e+12 0.000 178.215
688. SX(51) ⇔ SX(331) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -38.8-13.4-4.9-0.7
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(486.878,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 116.37
S298 (cal/mol*K) = 15.25
G298 (kcal/mol) = 111.82
! Template reaction: Surface_Migration ! Flux pairs: SX(51), SX(331); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(51)=SX(331) 1.112889e+12 0.000 116.367
689. SX(51) ⇔ SX(257) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-7.2-0.8+2.4
SurfaceArrhenius(A=(1.11289e+12,'s^-1'), n=0, Ea=(368.998,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 family: Surface_Migration""")
H298 (kcal/mol) = 88.19
S298 (cal/mol*K) = 16.21
G298 (kcal/mol) = 83.36
! Template reaction: Surface_Migration ! Flux pairs: SX(51), SX(257); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! family: Surface_Migration SX(51)=SX(257) 1.112889e+12 0.000 88.193
690. X(1) + SX(51) ⇔ O*(11) + SX(332) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.2-6.6+1.2+5.2
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(450.988,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 107.79
S298 (cal/mol*K) = 15.31
G298 (kcal/mol) = 103.23
! Template reaction: Surface_Dissociation ! Flux pairs: SX(51), O*(11); SX(51), SX(332); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(51)=O*(11)+SX(332) 8.733000e+20 0.000 107.789
691. X(1) + SX(51) ⇔ O(T)X(225) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.5-3.5+4.1+7.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(441.024,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 105.41
S298 (cal/mol*K) = 5.09
G298 (kcal/mol) = 103.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(51), CH2OX(174); SX(51), O(T)X(225); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(51)=O(T)X(225)+CH2OX(174) 1.460000e+24 -0.213 105.407
692. X(1) + SX(51) ⇔ H*(10) + HOCOX(60) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.7+5.4+9.5+11.5
SurfaceArrhenius(A=(3.71e+17,'m^2/(mol*s)'), n=0, Ea=(232.709,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 48 used for C-H;VacantSite Exact match found for rate rule [C-H;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 0.0 to 232.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 56.03
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = 55.51
! Template reaction: Surface_Dissociation ! Flux pairs: SX(51), HOCOX(60); SX(51), H*(10); ! From training reaction 48 used for C-H;VacantSite ! Exact match found for rate rule [C-H;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 0.0 to 232.7 kJ/mol to match endothermicity of reaction. X(1)+SX(51)=H*(10)+HOCOX(60) 3.710000e+21 0.000 55.619
693. CO2(4) + SX(51) ⇔ SX(234) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(382.432,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 90.75
S298 (cal/mol*K) = -8.86
G298 (kcal/mol) = 93.39
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(234); SX(51), SX(234); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 379.7 to 382.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(51)=SX(234) 1.000e-01 0.000 91.403 STICK
694. CO2(4) + SX(51) ⇔ SX(236) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(391.63,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.90
S298 (cal/mol*K) = -13.23
G298 (kcal/mol) = 96.84
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(236); SX(51), SX(236); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.7 to 391.6 kJ/mol to match endothermicity of reaction. CO2(4)+SX(51)=SX(236) 1.000e-01 0.000 93.602 STICK
695. CO2(4) + SX(51) ⇔ SX(235) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(430.427,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 102.12
S298 (cal/mol*K) = -8.47
G298 (kcal/mol) = 104.64
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(235); SX(51), SX(235); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 427.3 to 430.4 kJ/mol to match endothermicity of reaction. CO2(4)+SX(51)=SX(235) 1.000e-01 0.000 102.874 STICK
696. CO2(4) + SX(51) ⇔ SX(237) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(630.739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 150.37
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = 154.34
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(237); SX(51), SX(237); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 629.2 to 630.7 kJ/mol to match endothermicity of reaction. CO2(4)+SX(51)=SX(237) 1.000e-01 0.000 150.750 STICK
697. CH2O(6) + SX(51) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(327.613,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 326.2 to 327.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 77.97
S298 (cal/mol*K) = -16.48
G298 (kcal/mol) = 82.89
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(333); SX(51), SX(333); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 326.2 to 327.6 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(51)=SX(333) 5.000e-02 0.000 78.301 STICK
698. CH2O(6) + SX(51) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(309.931,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 306.8 to 309.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 73.32
S298 (cal/mol*K) = -17.10
G298 (kcal/mol) = 78.41
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(334); SX(51), SX(334); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 306.8 to 309.9 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(51)=SX(334) 5.000e-02 0.000 74.075 STICK
699. CH2O(6) + SX(51) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(297.59,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 295.1 to 297.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.52
S298 (cal/mol*K) = -18.53
G298 (kcal/mol) = 76.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(335); SX(51), SX(335); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 295.1 to 297.6 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(51)=SX(335) 5.000e-02 0.000 71.126 STICK
700. CH2O(6) + SX(51) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(587.686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 585.9 to 587.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 140.05
S298 (cal/mol*K) = -16.28
G298 (kcal/mol) = 144.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(336); SX(51), SX(336); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 585.9 to 587.7 kJ/mol to match endothermicity of reaction. CH2O(6)+SX(51)=SX(336) 5.000e-02 0.000 140.460 STICK
701. HCOOH(7) + SX(51) ⇔ SX(337) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(337.941,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 336.9 to 337.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 80.53
S298 (cal/mol*K) = -8.19
G298 (kcal/mol) = 82.97
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(337); SX(51), SX(337); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 336.9 to 337.9 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(51)=SX(337) 5.000e-02 0.000 80.770 STICK
702. HCOOH(7) + SX(51) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(389.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.89
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 95.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(338); SX(51), SX(338); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(51)=SX(338) 5.000e-02 0.000 93.134 STICK DUPLICATE
703. HCOOH(7) + SX(51) ⇔ SX(338) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(389.675,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 92.89
S298 (cal/mol*K) = -9.42
G298 (kcal/mol) = 95.70
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(338); SX(51), SX(338); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 388.6 to 389.7 kJ/mol to match endothermicity of reaction. HCOOH(7)+SX(51)=SX(338) 5.000e-02 0.000 93.134 STICK DUPLICATE
704. HCOOH(7) + SX(51) ⇔ SX(339) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(661.498,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 158.10
S298 (cal/mol*K) = -13.14
G298 (kcal/mol) = 162.02
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(339); SX(51), SX(339); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+SX(51)=SX(339) 5.000e-02 0.000 158.102 STICK
705. SX(51) + HCOOCH3(9) ⇔ SX(340) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(340.951,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 340.3 to 341.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 81.34
S298 (cal/mol*K) = -8.80
G298 (kcal/mol) = 83.96
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(340); SX(51), SX(340); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 340.3 to 341.0 kJ/mol to match endothermicity of reaction. SX(51)+HCOOCH3(9)=SX(340) 5.000e-02 0.000 81.489 STICK
706. SX(51) + HCOOCH3(9) ⇔ SX(341) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(392.685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 97.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(341); SX(51), SX(341); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction. SX(51)+HCOOCH3(9)=SX(341) 5.000e-02 0.000 93.854 STICK
707. SX(51) + HCOOCH3(9) ⇔ SX(342) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(392.685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.70
S298 (cal/mol*K) = -11.41
G298 (kcal/mol) = 97.10
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(342); SX(51), SX(342); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 392.0 to 392.7 kJ/mol to match endothermicity of reaction. SX(51)+HCOOCH3(9)=SX(342) 5.000e-02 0.000 93.854 STICK
708. SX(51) + HCOOCH3(9) ⇔ SX(343) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(664.889,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 158.91
S298 (cal/mol*K) = -15.12
G298 (kcal/mol) = 163.42
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(343); SX(51), SX(343); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond SX(51)+HCOOCH3(9)=SX(343) 5.000e-02 0.000 158.912 STICK
709. HO2X(178) + CHOX2(59) ⇔ O*(11) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -97.04
S298 (cal/mol*K) = -9.26
G298 (kcal/mol) = -94.28
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(178), SX(51); CHOX2(59), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(178)+CHOX2(59)=O*(11)+SX(51) 1.390000e+21 0.101 4.541
710. O2X2(177) + CH2OX(174) ⇔ O*(11) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -96.31
S298 (cal/mol*K) = -5.77
G298 (kcal/mol) = -94.59
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(177), SX(51); CH2OX(174), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(177)+CH2OX(174)=O*(11)+SX(51) 2.780000e+21 0.101 4.541
711. O*(11) + SX(51) ⇔ OH*(12) + HOCOX(60) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -8.2+4.7+9.0+11.1
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(245.971,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 39 used for O;*-C-H Exact match found for rate rule [O;*-C-H] Euclidian distance = 0 family: Surface_Abstraction Ea raised from 0.0 to 246.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 59.45
S298 (cal/mol*K) = 6.15
G298 (kcal/mol) = 57.62
! Template reaction: Surface_Abstraction ! Flux pairs: SX(51), OH*(12); O*(11), HOCOX(60); ! From training reaction 39 used for O;*-C-H ! Exact match found for rate rule [O;*-C-H] ! Euclidian distance = 0 ! family: Surface_Abstraction ! Ea raised from 0.0 to 246.0 kJ/mol to match endothermicity of reaction. O*(11)+SX(51)=OH*(12)+HOCOX(60) 3.298000e+21 0.000 58.788
712. X(1) + SX(344) ⇔ O*(11) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -83.76
S298 (cal/mol*K) = -27.33
G298 (kcal/mol) = -75.62
! Template reaction: Surface_Dissociation ! Flux pairs: SX(344), SX(51); SX(344), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(344)=O*(11)+SX(51) 1.746600e+21 0.000 10.838
713. X(1) + SX(345) ⇔ O*(11) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -131.21
S298 (cal/mol*K) = -26.92
G298 (kcal/mol) = -123.18
! Template reaction: Surface_Dissociation ! Flux pairs: SX(345), SX(51); SX(345), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(345)=O*(11)+SX(51) 2.551045e+21 0.000 24.790
714. O*(11) + SX(346) ⇔ CO*(14) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -82.27
S298 (cal/mol*K) = -5.61
G298 (kcal/mol) = -80.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(346), SX(51); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(346)=CO*(14)+SX(51) 3.298000e+21 0.000 0.000
716. HCO*(16) + HOCOX(60) ⇔ CO*(14) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -8.29
G298 (kcal/mol) = -57.82
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), SX(51); HOCOX(60), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+HOCOX(60)=CO*(14)+SX(51) 2.141079e+21 0.051 2.271
717. X(1) + SX(347) ⇔ CO*(14) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -97.78
S298 (cal/mol*K) = -25.99
G298 (kcal/mol) = -90.04
! Template reaction: Surface_Dissociation ! Flux pairs: SX(347), SX(51); SX(347), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(347)=CO*(14)+SX(51) 7.359755e+22 -0.106 6.489
718. X(1) + SX(348) ⇔ CO*(14) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -104.10
S298 (cal/mol*K) = -21.81
G298 (kcal/mol) = -97.60
! Template reaction: Surface_Dissociation ! Flux pairs: SX(348), SX(51); SX(348), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(348)=CO*(14)+SX(51) 1.460000e+24 -0.213 12.978
719. CO*(14) + SX(51) ⇔ X(1) + SX(268) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -70.8-26.6-11.9-4.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(845.872,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 202.17
S298 (cal/mol*K) = 1.31
G298 (kcal/mol) = 201.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(268); CO*(14), SX(268); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(51)=X(1)+SX(268) 3.799000e+21 0.000 202.168
720. CO*(14) + SX(51) ⇔ X(1) + SX(269) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.4-16.4-5.1+0.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(650.428,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 155.46
S298 (cal/mol*K) = 26.52
G298 (kcal/mol) = 147.55
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(269); CO*(14), SX(269); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+SX(51)=X(1)+SX(269) 3.799000e+21 0.000 155.456
721. CO2*(15) + SX(51) ⇔ X(1) + SX(234) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.1-0.5+5.7+8.8
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(355.988,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 352.6 to 356.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.28
S298 (cal/mol*K) = 13.67
G298 (kcal/mol) = 80.21
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(234); CO2*(15), SX(234); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 352.6 to 356.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=X(1)+SX(234) 1.243000e+22 0.000 85.083
722. CO2*(15) + SX(51) ⇔ X(1) + SX(236) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.8-0.7+5.6+8.8
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(365.185,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 361.6 to 365.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 86.43
S298 (cal/mol*K) = 9.30
G298 (kcal/mol) = 83.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(236); CO2*(15), SX(236); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 361.6 to 365.2 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=X(1)+SX(236) 2.325841e+22 0.000 87.281
723. CO2*(15) + SX(51) ⇔ X(1) + SX(235) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.7-3.8+3.2+6.6
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(403.982,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 400.2 to 404.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 95.65
S298 (cal/mol*K) = 14.06
G298 (kcal/mol) = 91.46
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(235); CO2*(15), SX(235); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 400.2 to 404.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=X(1)+SX(235) 7.849146e+22 -0.517 96.554
724. CO2*(15) + SX(51) ⇔ X(1) + SX(237) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -45.6-14.2-3.8+1.4
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(604.294,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 602.1 to 604.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 143.90
S298 (cal/mol*K) = 9.22
G298 (kcal/mol) = 141.16
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(237); CO2*(15), SX(237); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 602.1 to 604.3 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=X(1)+SX(237) 7.849146e+22 -0.517 144.430
725. CO2*(15) + SX(51) ⇔ O*(11) + SX(349) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.6+6.6+9.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(286.998,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 286.3 to 287.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 68.44
S298 (cal/mol*K) = -8.63
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 286.3 to 287.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=O*(11)+SX(349) 3.628000e+20 0.000 68.594
726. CO2*(15) + SX(51) ⇔ CHOX2(59) + CHO3X(91) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+5.8+9.4+11.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(206.01,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 203.4 to 206.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.61
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = 49.48
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 203.4 to 206.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=CHOX2(59)+CHO3X(91) 3.628000e+20 0.000 49.238
727. CO2*(15) + SX(51) ⇔ CO3X2(242) + CH2OX(174) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.9-10.2-1.3+3.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(511.881,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 509.6 to 511.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 121.79
S298 (cal/mol*K) = 2.59
G298 (kcal/mol) = 121.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 509.6 to 511.9 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=CO3X2(242)+CH2OX(174) 3.628000e+20 0.000 122.343
728. CO2*(15) + SX(51) ⇔ HCOO*(17) + HOCOX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.8-0.1+5.5+8.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(318.891,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.22
S298 (cal/mol*K) = -0.57
G298 (kcal/mol) = 76.39
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(51)=HCOO*(17)+HOCOX(60) 3.628000e+20 0.000 76.217
729. CO2*(15) + SX(51) ⇔ O*(11) + SX(348) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.7-6.5+1.2+5.0
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(442.428,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 440.9 to 442.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.38
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = 103.65
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 440.9 to 442.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=O*(11)+SX(348) 3.628000e+20 0.000 105.743
730. CO2*(15) + SX(51) ⇔ CHOX2(59) + CHO3X(92) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.9-10.7-1.6+2.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(521.379,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 521.1 to 521.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 124.54
S298 (cal/mol*K) = -0.90
G298 (kcal/mol) = 124.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 521.1 to 521.4 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=CHOX2(59)+CHO3X(92) 3.628000e+20 0.000 124.613
731. CO2*(15) + SX(51) ⇔ CO3X2(243) + CH2OX(174) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -58.8-21.1-8.5-2.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(721.042,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 718.3 to 721.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 171.68
S298 (cal/mol*K) = 6.28
G298 (kcal/mol) = 169.81
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 718.3 to 721.0 kJ/mol to match endothermicity of reaction. CO2*(15)+SX(51)=CO3X2(243)+CH2OX(174) 3.628000e+20 0.000 172.333
732. CO2*(15) + SX(51) ⇔ COOH*(18) + HOCOX(60) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.1+0.7+6.0+8.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(303.206,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 72.47
S298 (cal/mol*K) = -0.31
G298 (kcal/mol) = 72.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+SX(51)=COOH*(18)+HOCOX(60) 3.628000e+20 0.000 72.468
733. HCO*(16) + SX(51) ⇔ X(1) + SX(299) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -48.9-16.0-5.0+0.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(629.499,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 150.45
S298 (cal/mol*K) = 17.11
G298 (kcal/mol) = 145.35
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(299); HCO*(16), SX(299); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(51)=X(1)+SX(299) 7.620000e+20 0.000 150.454
734. HCO*(16) + SX(51) ⇔ X(1) + SX(300) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -65.1-24.1-10.4-3.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(784.532,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 187.51
S298 (cal/mol*K) = 10.45
G298 (kcal/mol) = 184.39
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(300); HCO*(16), SX(300); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+SX(51)=X(1)+SX(300) 7.620000e+20 0.000 187.508
735. COOH*(18) + SX(51) ⇔ X(1) + SX(350) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -30.9-7.0+0.9+4.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(457.672,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 455.0 to 457.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 108.75
S298 (cal/mol*K) = 7.29
G298 (kcal/mol) = 106.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(350); COOH*(18), SX(350); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 455.0 to 457.7 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(51)=X(1)+SX(350) 7.620000e+20 0.000 109.386
736. COOH*(18) + SX(51) ⇔ X(1) + SX(351) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -59.2-21.2-8.5-2.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(728.557,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 727.8 to 728.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 173.96
S298 (cal/mol*K) = 3.58
G298 (kcal/mol) = 172.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(351); COOH*(18), SX(351); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 727.8 to 728.6 kJ/mol to match endothermicity of reaction. COOH*(18)+SX(51)=X(1)+SX(351) 7.620000e+20 0.000 174.129
737. CH2O*(19) + SX(51) ⇔ X(1) + SX(333) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -21.1-1.3+5.3+8.6
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(378.499,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 90.46
S298 (cal/mol*K) = 2.98
G298 (kcal/mol) = 89.57
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(333); CH2O*(19), SX(333); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(51)=X(1)+SX(333) 3.061600e+22 0.000 90.463
738. CH2O*(19) + SX(51) ⇔ X(1) + SX(334) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.2-0.4+5.8+9.0
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(359.137,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW Ea raised from 359.0 to 359.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.81
S298 (cal/mol*K) = 2.37
G298 (kcal/mol) = 85.10
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(334); CH2O*(19), SX(334); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW ! Ea raised from 359.0 to 359.1 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(51)=X(1)+SX(334) 2.176000e+22 0.000 85.836
739. CH2O*(19) + SX(51) ⇔ X(1) + SX(335) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -16.8+1.4+7.4+10.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(347.313,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 83.01
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 82.73
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(335); CH2O*(19), SX(335); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(51)=X(1)+SX(335) 3.234000e+23 0.000 83.010
740. CH2O*(19) + SX(51) ⇔ X(1) + SX(336) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.2-13.8-2.7+2.8
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(638.201,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 152.53
S298 (cal/mol*K) = 3.18
G298 (kcal/mol) = 151.58
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: SX(51), SX(336); CH2O*(19), SX(336); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+SX(51)=X(1)+SX(336) 3.234000e+23 0.000 152.534
741. CH2O*(19) + SX(51) ⇔ O*(11) + SX(352) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.4-0.6+5.0+7.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(322.094,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 76.98
S298 (cal/mol*K) = -4.43
G298 (kcal/mol) = 78.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(51)=O*(11)+SX(352) 1.814000e+20 0.000 76.982
743. CH2O*(19) + SX(51) ⇔ CH2OX(174) + SX(257) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.6-5.7+1.6+5.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(419.708,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 100.31
S298 (cal/mol*K) = -2.45
G298 (kcal/mol) = 101.04
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(51)=CH2OX(174)+SX(257) 1.814000e+20 0.000 100.313
744. CH2O*(19) + SX(51) ⇔ HOCOX(60) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+4.3+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(228.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -15.84
G298 (kcal/mol) = 59.44
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(51)=HOCOX(60)+CH3O*(20) 1.814000e+20 0.000 54.716
745. CH2O*(19) + SX(51) ⇔ O*(11) + SX(353) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -24.3-4.0+2.7+6.1
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(388.046,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 92.75
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = 94.92
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(51)=O*(11)+SX(353) 1.814000e+20 0.000 92.745
746. CH2O*(19) + SX(51) ⇔ CHOX2(59) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.3+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(476.928,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 476.7 to 476.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.93
S298 (cal/mol*K) = -9.08
G298 (kcal/mol) = 116.63
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 476.7 to 476.9 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(51)=CHOX2(59)+CH3O2X(46) 1.814000e+20 0.000 113.989
747. CH2O*(19) + SX(51) ⇔ CH2OX(174) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -47.9-15.8-5.1+0.2
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(613.821,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 613.1 to 613.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 146.53
S298 (cal/mol*K) = -2.52
G298 (kcal/mol) = 147.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 613.1 to 613.8 kJ/mol to match endothermicity of reaction. CH2O*(19)+SX(51)=CH2OX(174)+SX(259) 1.814000e+20 0.000 146.707
748. CH2O*(19) + SX(51) ⇔ HOCOX(60) + CH3OX(44) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.3+10.3+11.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(171.686,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 41.03
S298 (cal/mol*K) = -15.62
G298 (kcal/mol) = 45.69
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+SX(51)=HOCOX(60)+CH3OX(44) 1.814000e+20 0.000 41.034
749. CO2X(49) + SX(51) ⇔ X(1) + SX(354) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -95.5-39.3-20.6-11.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1075.55,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 1074.6 to 1075.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 256.84
S298 (cal/mol*K) = 26.63
G298 (kcal/mol) = 248.90
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(354); CO2X(49), SX(354); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 1074.6 to 1075.6 kJ/mol to match endothermicity of reaction. CO2X(49)+SX(51)=X(1)+SX(354) 7.620000e+20 0.000 257.064
750. CO2X(49) + SX(51) ⇔ X(1) + SX(355) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -123.9-53.5-30.0-18.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1347.46,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 322.05
S298 (cal/mol*K) = 22.92
G298 (kcal/mol) = 315.22
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: SX(51), SX(355); CO2X(49), SX(355); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(49)+SX(51)=X(1)+SX(355) 7.620000e+20 0.000 322.050
751. O*(11) + SX(356) ⇔ COX(58) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -222.77
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = -215.33
! Template reaction: Surface_Abstraction ! Flux pairs: SX(356), SX(51); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(356)=COX(58)+SX(51) 3.298000e+21 0.000 0.000
752. CHOX2(59) + HOCOX(60) ⇔ COX(58) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.37
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -57.22
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), SX(51); CHOX2(59), COX(58); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(59)+HOCOX(60)=COX(58)+SX(51) 1.390000e+21 0.101 4.541 DUPLICATE
753. CO2X3(226) + CH2OX(174) ⇔ COX(58) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -225.59
S298 (cal/mol*K) = -15.28
G298 (kcal/mol) = -221.04
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(226), SX(51); CH2OX(174), COX(58); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(226)+CH2OX(174)=COX(58)+SX(51) 2.780000e+21 0.101 4.541
754. CHOX2(59) + HOCOX(60) ⇔ COX(58) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -59.37
S298 (cal/mol*K) = -7.21
G298 (kcal/mol) = -57.22
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(59), SX(51); HOCOX(60), COX(58); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(59)+HOCOX(60)=COX(58)+SX(51) 1.390000e+21 0.101 4.541 DUPLICATE
755. X(1) + SX(357) ⇔ COX(58) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -201.43
S298 (cal/mol*K) = -27.43
G298 (kcal/mol) = -193.26
! Template reaction: Surface_Dissociation ! Flux pairs: SX(357), SX(51); SX(357), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(357)=COX(58)+SX(51) 7.359755e+22 -0.106 6.489
756. X(1) + SX(358) ⇔ COX(58) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -217.87
S298 (cal/mol*K) = -18.93
G298 (kcal/mol) = -212.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(358), SX(51); SX(358), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(358)=COX(58)+SX(51) 1.460000e+24 -0.213 12.978
757. O*(11) + SX(359) ⇔ CHOX2(59) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -143.11
S298 (cal/mol*K) = -21.13
G298 (kcal/mol) = -136.81
! Template reaction: Surface_Abstraction ! Flux pairs: SX(359), SX(51); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(359)=CHOX2(59)+SX(51) 3.298000e+21 0.000 0.000
758. SX(303) + CH2OX(174) ⇔ CHOX2(59) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -148.15
S298 (cal/mol*K) = -14.12
G298 (kcal/mol) = -143.94
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), SX(51); CH2OX(174), CHOX2(59); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(303)+CH2OX(174)=CHOX2(59)+SX(51) 2.780000e+21 0.101 4.541
759. HOCOX(60) + CH2OX2(50) ⇔ CHOX2(59) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -52.83
S298 (cal/mol*K) = -5.13
G298 (kcal/mol) = -51.30
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(50), SX(51); HOCOX(60), CHOX2(59); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOX(60)+CH2OX2(50)=CHOX2(59)+SX(51) 4.282158e+21 0.051 2.271
760. X(1) + SX(360) ⇔ CHOX2(59) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -160.46
S298 (cal/mol*K) = -28.02
G298 (kcal/mol) = -152.11
! Template reaction: Surface_Dissociation ! Flux pairs: SX(360), SX(51); SX(360), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(360)=CHOX2(59)+SX(51) 7.359755e+22 -0.106 6.489
761. X(1) + SX(361) ⇔ CHOX2(59) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -140.42
S298 (cal/mol*K) = -17.78
G298 (kcal/mol) = -135.13
! Template reaction: Surface_Dissociation ! Flux pairs: SX(361), SX(51); SX(361), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(361)=CHOX2(59)+SX(51) 1.460000e+24 -0.213 12.978
762. X(1) + CH2OH(38) ⇔ CH3OX(44) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -52.47
S298 (cal/mol*K) = -41.74
G298 (kcal/mol) = -40.03
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH2OH(38), CH3OX(44); X(1), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH2OH(38)=CH3OX(44) 8.500e-01 0.000 0.000 STICK
763. X(1) + CH3OX(44) ⇔ OH*(12) + CH2X(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+11.1+13.9+15.3
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(160.901,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 38.46
S298 (cal/mol*K) = -2.92
G298 (kcal/mol) = 39.33
! Template reaction: Surface_Dissociation ! Flux pairs: CH3OX(44), CH2X(61); CH3OX(44), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH3OX(44)=OH*(12)+CH2X(61) 1.460000e+24 -0.213 38.456
765. CO2(4) + CH3OX(44) ⇔ SX(201) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(116.917,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 116.3 to 116.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 27.79
S298 (cal/mol*K) = -24.02
G298 (kcal/mol) = 34.95
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(201); CH3OX(44), SX(201); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 116.3 to 116.9 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(44)=SX(201) 1.000e-01 0.000 27.944 STICK
766. CO2(4) + CH3OX(44) ⇔ SX(198) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(156.319,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 154.6 to 156.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.96
S298 (cal/mol*K) = -26.47
G298 (kcal/mol) = 44.85
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(198); CH3OX(44), SX(198); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 154.6 to 156.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH3OX(44)=SX(198) 1.000e-01 0.000 37.361 STICK
767. CH2O(6) + CH3OX(44) ⇔ SX(219) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(76.2713,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.23
S298 (cal/mol*K) = -37.83
G298 (kcal/mol) = 29.50
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(219); CH3OX(44), SX(219); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(44)=SX(219) 5.000e-02 0.000 18.229 STICK
768. CH2O(6) + CH3OX(44) ⇔ SX(220) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 7.21
S298 (cal/mol*K) = -35.37
G298 (kcal/mol) = 17.75
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(220); CH3OX(44), SX(220); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3OX(44)=SX(220) 5.000e-02 0.000 17.462 STICK
769. HCOOH(7) + CH3OX(44) ⇔ SX(362) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(77.1311,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 18.43
S298 (cal/mol*K) = -20.80
G298 (kcal/mol) = 24.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(362); CH3OX(44), SX(362); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(44)=SX(362) 5.000e-02 0.000 18.435 STICK
770. HCOOH(7) + CH3OX(44) ⇔ SX(363) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(116.023,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 27.73
S298 (cal/mol*K) = -27.42
G298 (kcal/mol) = 35.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(363); CH3OX(44), SX(363); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3OX(44)=SX(363) 5.000e-02 0.000 27.730 STICK
771. CH3OX(44) + HCOOCH3(9) ⇔ SX(364) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(80.5219,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 19.25
S298 (cal/mol*K) = -22.79
G298 (kcal/mol) = 26.04
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(364); CH3OX(44), SX(364); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(44)+HCOOCH3(9)=SX(364) 5.000e-02 0.000 19.245 STICK
772. CH3OX(44) + HCOOCH3(9) ⇔ SX(365) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(119.414,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 28.54
S298 (cal/mol*K) = -29.40
G298 (kcal/mol) = 37.30
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(365); CH3OX(44), SX(365); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3OX(44)+HCOOCH3(9)=SX(365) 5.000e-02 0.000 28.541 STICK
773. HO2X(178) + CH2X(61) ⇔ O*(11) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -88.55
S298 (cal/mol*K) = -3.40
G298 (kcal/mol) = -87.54
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(178), CH3OX(44); CH2X(61), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(178)+CH2X(61)=O*(11)+CH3OX(44) 1.390000e+21 0.101 4.541
775. X(1) + X(1) + CH4O2(176) ⇔ OH*(12) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -5.59
S298 (cal/mol*K) = -38.12
G298 (kcal/mol) = 5.77
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: CH4O2(176), CH3OX(44); CH4O2(176), OH*(12); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+CH4O2(176)=OH*(12)+CH3OX(44) 1.600e-02 0.000 0.000 STICK
776. COOH*(18) + CH2X(61) ⇔ CO*(14) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.19
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -48.23
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH3OX(44); CH2X(61), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+CH2X(61)=CO*(14)+CH3OX(44) 1.390000e+21 0.101 4.541
778. X(1) + SX(197) ⇔ CO*(14) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.50
S298 (cal/mol*K) = -7.32
G298 (kcal/mol) = -30.31
! Template reaction: Surface_Dissociation ! Flux pairs: SX(197), CH3OX(44); SX(197), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(197)=CO*(14)+CH3OX(44) 7.359755e+22 -0.106 6.489
779. CO*(14) + CH3OX(44) ⇔ X(1) + SX(366) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -40.1-11.2-1.6+3.2
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(551.925,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 131.91
S298 (cal/mol*K) = -33.03
G298 (kcal/mol) = 141.76
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(366); CO*(14), SX(366); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3OX(44)=X(1)+SX(366) 3.799000e+21 0.000 131.913
780. CO2*(15) + CH3OX(44) ⇔ X(1) + SX(201) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+13.4+14.9+15.7
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(90.472,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 89.2 to 90.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 21.32
S298 (cal/mol*K) = -1.49
G298 (kcal/mol) = 21.77
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(201); CO2*(15), SX(201); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 89.2 to 90.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(44)=X(1)+SX(201) 1.243000e+22 0.000 21.623
781. CO2*(15) + CH3OX(44) ⇔ X(1) + SX(198) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.49
S298 (cal/mol*K) = -3.94
G298 (kcal/mol) = 31.66
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(198); CO2*(15), SX(198); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3OX(44)=X(1)+SX(198) 7.849146e+22 -0.517 45.009
782. CO2*(15) + CH3OX(44) ⇔ CHO3X(91) + CH2X(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+7.8+10.7+12.2
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(168.624,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 167.9 to 168.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 40.13
S298 (cal/mol*K) = -8.75
G298 (kcal/mol) = 42.73
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 167.9 to 168.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3OX(44)=CHO3X(91)+CH2X(61) 3.628000e+20 0.000 40.302
784. CO2*(15) + CH3OX(44) ⇔ CHO3X(92) + CH2X(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.2-8.8-0.3+3.9
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(485.553,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 116.05
S298 (cal/mol*K) = -6.75
G298 (kcal/mol) = 118.06
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3OX(44)=CHO3X(92)+CH2X(61) 3.628000e+20 0.000 116.050
786. X(1) + X(1) + C2H4O2(68) ⇔ HCO*(16) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -21.99
S298 (cal/mol*K) = -35.51
G298 (kcal/mol) = -11.41
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O2(68), CH3OX(44); C2H4O2(68), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O2(68)=HCO*(16)+CH3OX(44) 1.600e-02 0.000 0.000 STICK
787. HCO*(16) + CH3OX(44) ⇔ X(1) + SX(367) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -20.4-1.8+4.5+7.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(356.878,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 85.30
S298 (cal/mol*K) = -0.88
G298 (kcal/mol) = 85.56
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(367); HCO*(16), SX(367); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3OX(44)=X(1)+SX(367) 7.620000e+20 0.000 85.296
788. X(1) + X(1) + C2H4O3(83) ⇔ HCOO*(17) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(14.9735,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 15.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 4.57
S298 (cal/mol*K) = -31.10
G298 (kcal/mol) = 13.84
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(83), CH3OX(44); C2H4O3(83), HCOO*(17); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 15.0 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(83)=HCOO*(17)+CH3OX(44) 8.000e-03 0.000 3.579 STICK
789. X(1) + X(1) + C2H4O3(84) ⇔ COOH*(18) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(27.6767,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 27.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 6.91
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = 17.01
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O3(84), CH3OX(44); C2H4O3(84), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 27.7 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H4O3(84)=COOH*(18)+CH3OX(44) 1.600e-02 0.000 6.615 STICK
790. COOH*(18) + CH3OX(44) ⇔ X(1) + SX(368) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.3+7.3+10.5+12.1
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(183.564,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 182.4 to 183.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 43.59
S298 (cal/mol*K) = -10.70
G298 (kcal/mol) = 46.78
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(368); COOH*(18), SX(368); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 182.4 to 183.6 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3OX(44)=X(1)+SX(368) 7.620000e+20 0.000 43.873
791. CH2O*(19) + CH3OX(44) ⇔ X(1) + SX(219) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.1+11.8+14.0+15.1
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(128.523,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 30.72
S298 (cal/mol*K) = -18.37
G298 (kcal/mol) = 36.19
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(219); CH2O*(19), SX(219); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3OX(44)=X(1)+SX(219) 3.061600e+22 0.000 30.718
792. CH2O*(19) + CH3OX(44) ⇔ X(1) + SX(220) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.9+15.2+16.6+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(82.4036,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.69
S298 (cal/mol*K) = -15.91
G298 (kcal/mol) = 24.44
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3OX(44), SX(220); CH2O*(19), SX(220); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3OX(44)=X(1)+SX(220) 3.234000e+23 0.000 19.695
793. CH2O*(19) + CH3OX(44) ⇔ CH2X(61) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.8+7.7+10.6+12.0
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(163.507,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 39.08
S298 (cal/mol*K) = -13.88
G298 (kcal/mol) = 43.22
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3OX(44)=CH2X(61)+CH3O2*(21) 1.814000e+20 0.000 39.079
795. CH2O*(19) + CH3OX(44) ⇔ CH2X(61) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.8-6.8+0.9+4.7
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(441.171,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 105.44
S298 (cal/mol*K) = -14.93
G298 (kcal/mol) = 109.89
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3OX(44)=CH2X(61)+CH3O2X(46) 1.814000e+20 0.000 105.442
797. X(1) + X(1) + COCO(369) ⇔ CH3O*(20) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -9.50
S298 (cal/mol*K) = -39.00
G298 (kcal/mol) = 2.12
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(369), CH3OX(44); COCO(369), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+COCO(369)=CH3O*(20)+CH3OX(44) 8.000e-03 0.000 0.000 STICK
798. X(1) + X(1) + OCOCO(370) ⇔ CH3OX(44) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.49
S298 (cal/mol*K) = -29.29
G298 (kcal/mol) = 7.24
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCOCO(370), CH3OX(44); OCOCO(370), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCOCO(370)=CH3OX(44)+CH3O2*(21) 1.600e-02 0.000 0.000 STICK
799. CO2X(49) + CH3OX(44) ⇔ X(1) + SX(287) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.6-0.3+5.4+8.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(329.672,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 328.9 to 329.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 78.60
S298 (cal/mol*K) = 6.26
G298 (kcal/mol) = 76.73
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3OX(44), SX(287); CO2X(49), SX(287); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 328.9 to 329.7 kJ/mol to match endothermicity of reaction. CO2X(49)+CH3OX(44)=X(1)+SX(287) 7.620000e+20 0.000 78.794
800. HOCOX(60) + CH2X(61) ⇔ COX(58) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -50.88
S298 (cal/mol*K) = -1.35
G298 (kcal/mol) = -50.48
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), CH3OX(44); CH2X(61), COX(58); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction HOCOX(60)+CH2X(61)=COX(58)+CH3OX(44) 1.390000e+21 0.101 4.541
802. X(1) + SX(286) ⇔ COX(58) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -31.57
S298 (cal/mol*K) = -6.23
G298 (kcal/mol) = -29.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(286), CH3OX(44); SX(286), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(286)=COX(58)+CH3OX(44) 7.359755e+22 -0.106 6.489
803. CHOX2(59) + CH3OX(44) ⇔ CH2X(61) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -8.49
S298 (cal/mol*K) = -5.85
G298 (kcal/mol) = -6.74
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(44), SX(51); CHOX2(59), CH2X(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(59)+CH3OX(44)=CH2X(61)+SX(51) 1.390000e+21 0.101 4.541
805. X(1) + SX(317) ⇔ CHOX2(59) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -20.65
S298 (cal/mol*K) = -3.05
G298 (kcal/mol) = -19.74
! Template reaction: Surface_Dissociation ! Flux pairs: SX(317), CH3OX(44); SX(317), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(317)=CHOX2(59)+CH3OX(44) 7.359755e+22 -0.106 6.489
806. X(1) + X(1) + OCCO(371) ⇔ CH3OX(44) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -17.25
S298 (cal/mol*K) = -43.65
G298 (kcal/mol) = -4.25
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: OCCO(371), CH3OX(44); OCCO(371), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+OCCO(371)=CH3OX(44)+CH3OX(44) 1.600e-02 0.000 0.000 STICK
807. CH2OX2(50) ⇔ O*(11) + CH2X(61) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.7+9.0+10.2+10.8
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.007,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.72
S298 (cal/mol*K) = -4.12
G298 (kcal/mol) = 15.95
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: CH2OX2(50), O*(11); CH2OX2(50), CH2X(61); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.0 kJ/mol to match endothermicity of reaction. CH2OX2(50)=O*(11)+CH2X(61) 8.960000e+10 0.422 14.581
808. CH2OX2(50) ⇔ SX(332) Surface_Migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -17.1-2.4+2.5+5.0
SurfaceArrhenius(A=(2.22578e+12,'s^-1'), n=0, Ea=(282.29,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Migration""")
H298 (kcal/mol) = 67.47
S298 (cal/mol*K) = 13.40
G298 (kcal/mol) = 63.48
! Template reaction: Surface_Migration ! Flux pairs: CH2OX2(50), SX(332); ! Estimated using an average for rate rule [Adsorbate1] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Migration CH2OX2(50)=SX(332) 2.225779e+12 0.000 67.469
809. X(1) + CH2OX2(50) ⇔ O*(11) + CH2X2(372) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.1+2.4+7.3+9.7
SurfaceArrhenius(A=(8.733e+16,'m^2/(mol*s)'), n=0, Ea=(278.175,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 66.49
S298 (cal/mol*K) = 5.05
G298 (kcal/mol) = 64.98
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(50), O*(11); CH2OX2(50), CH2X2(372); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(50)=O*(11)+CH2X2(372) 8.733000e+20 0.000 66.485
810. X(1) + CH2OX2(50) ⇔ O(T)X(225) + CH2X(61) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.3+3.6+8.9+11.5
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(305.465,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 73.01
S298 (cal/mol*K) = -2.85
G298 (kcal/mol) = 73.86
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX2(50), CH2X(61); CH2OX2(50), O(T)X(225); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX2(50)=O(T)X(225)+CH2X(61) 1.460000e+24 -0.213 73.008
811. CO2(4) + CH2OX2(50) ⇔ SX(230) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(304.506,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 72.78
S298 (cal/mol*K) = -25.88
G298 (kcal/mol) = 80.49
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(230); CH2OX2(50), SX(230); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH2OX2(50)=SX(230) 1.000e-01 0.000 72.779 STICK
812. CO2(4) + CH2OX2(50) ⇔ SX(232) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(231.744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 55.35
S298 (cal/mol*K) = -29.19
G298 (kcal/mol) = 64.05
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(232); CH2OX2(50), SX(232); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 231.6 to 231.7 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(50)=SX(232) 1.000e-01 0.000 55.388 STICK
813. CO2(4) + CH2OX2(50) ⇔ SX(231) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(268.073,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.67
S298 (cal/mol*K) = -22.03
G298 (kcal/mol) = 70.23
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(231); CH2OX2(50), SX(231); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 266.4 to 268.1 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(50)=SX(231) 1.000e-01 0.000 64.071 STICK
814. CO2(4) + CH2OX2(50) ⇔ SX(233) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(475.254,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 113.43
S298 (cal/mol*K) = -22.34
G298 (kcal/mol) = 120.09
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(233); CH2OX2(50), SX(233); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 474.6 to 475.3 kJ/mol to match endothermicity of reaction. CO2(4)+CH2OX2(50)=SX(233) 1.000e-01 0.000 113.588 STICK
815. CH2O(6) + CH2OX2(50) ⇔ SX(373) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(176.684,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 42.23
S298 (cal/mol*K) = -26.69
G298 (kcal/mol) = 50.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(373); CH2OX2(50), SX(373); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH2OX2(50)=SX(373) 5.000e-02 0.000 42.229 STICK
816. CH2O(6) + CH2OX2(50) ⇔ SX(374) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(374); CH2OX2(50), SX(374); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(50)=SX(374) 5.000e-02 0.000 32.322 STICK DUPLICATE
817. CH2O(6) + CH2OX2(50) ⇔ SX(374) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(135.236,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.07
S298 (cal/mol*K) = -32.09
G298 (kcal/mol) = 41.63
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(374); CH2OX2(50), SX(374); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 134.2 to 135.2 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(50)=SX(374) 5.000e-02 0.000 32.322 STICK DUPLICATE
818. CH2O(6) + CH2OX2(50) ⇔ SX(375) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(441.716,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 105.27
S298 (cal/mol*K) = -26.56
G298 (kcal/mol) = 113.18
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(375); CH2OX2(50), SX(375); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 440.4 to 441.7 kJ/mol to match endothermicity of reaction. CH2O(6)+CH2OX2(50)=SX(375) 5.000e-02 0.000 105.573 STICK
819. CH2OX2(50) + HCOOH(7) ⇔ SX(333) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(247.244,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.09
S298 (cal/mol*K) = -22.36
G298 (kcal/mol) = 65.76
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(333); CH2OX2(50), SX(333); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOH(7)=SX(333) 5.000e-02 0.000 59.093 STICK
820. CH2OX2(50) + HCOOH(7) ⇔ SX(335) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(216.058,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 51.64
S298 (cal/mol*K) = -24.42
G298 (kcal/mol) = 58.92
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(335); CH2OX2(50), SX(335); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOH(7)=SX(335) 5.000e-02 0.000 51.639 STICK
821. CH2OX2(50) + HCOOH(7) ⇔ SX(334) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(227.763,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 54.44
S298 (cal/mol*K) = -22.98
G298 (kcal/mol) = 61.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(334); CH2OX2(50), SX(334); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOH(7)=SX(334) 5.000e-02 0.000 54.437 STICK
822. CH2OX2(50) + HCOOH(7) ⇔ SX(336) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(506.945,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.16
S298 (cal/mol*K) = -22.16
G298 (kcal/mol) = 127.77
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(336); CH2OX2(50), SX(336); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOH(7)=SX(336) 5.000e-02 0.000 121.163 STICK
823. CH2OX2(50) + HCOOCH3(9) ⇔ SX(376) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(250.635,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 59.90
S298 (cal/mol*K) = -24.35
G298 (kcal/mol) = 67.16
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(376); CH2OX2(50), SX(376); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOCH3(9)=SX(376) 5.000e-02 0.000 59.903 STICK
824. CH2OX2(50) + HCOOCH3(9) ⇔ SX(377) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(219.449,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 52.45
S298 (cal/mol*K) = -26.40
G298 (kcal/mol) = 60.32
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(377); CH2OX2(50), SX(377); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOCH3(9)=SX(377) 5.000e-02 0.000 52.449 STICK
825. CH2OX2(50) + HCOOCH3(9) ⇔ SX(378) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(231.153,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 55.25
S298 (cal/mol*K) = -24.97
G298 (kcal/mol) = 62.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(378); CH2OX2(50), SX(378); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOCH3(9)=SX(378) 5.000e-02 0.000 55.247 STICK
826. CH2OX2(50) + HCOOCH3(9) ⇔ SX(379) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(510.336,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Adsorbate1;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 121.97
S298 (cal/mol*K) = -24.15
G298 (kcal/mol) = 129.17
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(379); CH2OX2(50), SX(379); ! Estimated using an average for rate rule [Adsorbate1;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2OX2(50)+HCOOCH3(9)=SX(379) 5.000e-02 0.000 121.973 STICK
827. O2X2(177) + CH2X(61) ⇔ O*(11) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -63.91
S298 (cal/mol*K) = 2.18
G298 (kcal/mol) = -64.56
! Template reaction: Surface_Abstraction ! Flux pairs: O2X2(177), CH2OX2(50); CH2X(61), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O2X2(177)+CH2X(61)=O*(11)+CH2OX2(50) 2.780000e+21 0.101 4.541
828. X(1) + SX(257) ⇔ O*(11) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.9+15.7+16.1
SurfaceArrhenius(A=(1.7466e+17,'m^2/(mol*s)'), n=0, Ea=(45.3481,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 28 used for O-C;VacantSite Exact match found for rate rule [O-C;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -47.87
S298 (cal/mol*K) = -14.30
G298 (kcal/mol) = -43.61
! Template reaction: Surface_Dissociation ! Flux pairs: SX(257), CH2OX2(50); SX(257), O*(11); ! From training reaction 28 used for O-C;VacantSite ! Exact match found for rate rule [O-C;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(257)=O*(11)+CH2OX2(50) 1.746600e+21 0.000 10.838
829. X(1) + SX(259) ⇔ O*(11) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+12.0+13.8+14.7
SurfaceArrhenius(A=(2.55105e+17,'m^2/(mol*s)'), n=0, Ea=(103.722,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -94.09
S298 (cal/mol*K) = -14.23
G298 (kcal/mol) = -89.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(259), CH2OX2(50); SX(259), O*(11); ! Estimated using an average for rate rule [O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(259)=O*(11)+CH2OX2(50) 2.551045e+21 0.000 24.790
830. O*(11) + SX(380) ⇔ CO*(14) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.71
S298 (cal/mol*K) = 1.91
G298 (kcal/mol) = -24.28
! Template reaction: Surface_Abstraction ! Flux pairs: SX(380), CH2OX2(50); O*(11), CO*(14); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(380)=CO*(14)+CH2OX2(50) 3.298000e+21 0.000 0.000
831. CO*(14) + CH2OX2(50) ⇔ CO2X(49) + CH2X(61) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.08
S298 (cal/mol*K) = -11.52
G298 (kcal/mol) = -15.65
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(50), CO2X(49); CO*(14), CH2X(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+CH2OX2(50)=CO2X(49)+CH2X(61) 1.390000e+21 0.101 4.541
832. X(1) + SX(256) ⇔ CO*(14) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -63.17
S298 (cal/mol*K) = -12.19
G298 (kcal/mol) = -59.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(256), CH2OX2(50); SX(256), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(256)=CO*(14)+CH2OX2(50) 7.359755e+22 -0.106 6.489
833. X(1) + SX(258) ⇔ CO*(14) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -67.30
S298 (cal/mol*K) = -7.84
G298 (kcal/mol) = -64.97
! Template reaction: Surface_Dissociation ! Flux pairs: SX(258), CH2OX2(50); SX(258), CO*(14); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(258)=CO*(14)+CH2OX2(50) 1.460000e+24 -0.213 12.978
834. CO*(14) + CH2OX2(50) ⇔ X(1) + SX(266) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -50.8-16.6-5.2+0.5
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(654.652,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 156.47
S298 (cal/mol*K) = -30.24
G298 (kcal/mol) = 165.48
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(266); CO*(14), SX(266); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(50)=X(1)+SX(266) 3.799000e+21 0.000 156.466
835. CO*(14) + CH2OX2(50) ⇔ X(1) + SX(267) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-8.4+0.2+4.6
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(497.721,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 118.96
S298 (cal/mol*K) = 19.40
G298 (kcal/mol) = 113.18
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(267); CO*(14), SX(267); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH2OX2(50)=X(1)+SX(267) 3.799000e+21 0.000 118.958
836. CO2*(15) + CH2OX2(50) ⇔ X(1) + SX(230) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+3.6+8.4+10.8
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(277.469,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 277.4 to 277.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 66.31
S298 (cal/mol*K) = -3.35
G298 (kcal/mol) = 67.31
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(230); CO2*(15), SX(230); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 277.4 to 277.5 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(50)=X(1)+SX(230) 1.243000e+22 0.000 66.317
837. CO2*(15) + CH2OX2(50) ⇔ X(1) + SX(232) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+7.6+11.2+13.0
SurfaceArrhenius(A=(2.32584e+18,'m^2/(mol*s)'), n=0, Ea=(205.299,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 204.5 to 205.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 48.88
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = 50.86
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(232); CO2*(15), SX(232); ! Estimated using average of templates [O=C;O*] + [O=C=O;Adsorbate1] for rate rule [O=C=O;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 204.5 to 205.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(50)=X(1)+SX(232) 2.325841e+22 0.000 49.068
838. CO2*(15) + CH2OX2(50) ⇔ X(1) + SX(231) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.7+4.7+8.8+10.9
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(241.628,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 239.3 to 241.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 57.20
S298 (cal/mol*K) = 0.50
G298 (kcal/mol) = 57.05
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(231); CO2*(15), SX(231); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 239.3 to 241.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(50)=X(1)+SX(231) 7.849146e+22 -0.517 57.751
839. CO2*(15) + CH2OX2(50) ⇔ X(1) + SX(233) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -29.4-6.1+1.6+5.5
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(448.81,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW Ea raised from 447.5 to 448.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 106.96
S298 (cal/mol*K) = 0.19
G298 (kcal/mol) = 106.91
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(233); CO2*(15), SX(233); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;O*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW ! Ea raised from 447.5 to 448.8 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(50)=X(1)+SX(233) 7.849146e+22 -0.517 107.268
840. CO2*(15) + CH2OX2(50) ⇔ O*(11) + SX(381) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.3+6.6+9.9+11.6
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(189.851,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 188.6 to 189.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 45.07
S298 (cal/mol*K) = 2.65
G298 (kcal/mol) = 44.28
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C=O;*O-R] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 188.6 to 189.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(50)=O*(11)+SX(381) 3.628000e+20 0.000 45.376
841. CO2*(15) + CH2OX2(50) ⇔ CO3X2(242) + CH2X(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -22.5-3.0+3.5+6.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(374.012,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 89.39
S298 (cal/mol*K) = -5.35
G298 (kcal/mol) = 90.99
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(50)=CO3X2(242)+CH2X(61) 3.628000e+20 0.000 89.391
843. CO2*(15) + CH2OX2(50) ⇔ O*(11) + SX(258) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.6+6.6+9.1
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(286.957,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] Euclidian distance = 4.123105625617661 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 68.58
S298 (cal/mol*K) = -8.15
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [CO2;*O-R] ! Euclidian distance = 4.123105625617661 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX2(50)=O*(11)+SX(258) 3.628000e+20 0.000 68.584
844. CO2*(15) + CH2OX2(50) ⇔ CO3X2(243) + CH2X(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -44.4-13.9-3.7+1.3
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(583.12,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 582.8 to 583.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 139.28
S298 (cal/mol*K) = -1.66
G298 (kcal/mol) = 139.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 582.8 to 583.1 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX2(50)=CO3X2(243)+CH2X(61) 3.628000e+20 0.000 139.369
846. HCO*(16) + CH2OX2(50) ⇔ X(1) + SX(297) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.1-7.6+0.6+4.6
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(468.618,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 112.00
S298 (cal/mol*K) = 3.56
G298 (kcal/mol) = 110.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(297); HCO*(16), SX(297); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(50)=X(1)+SX(297) 7.620000e+20 0.000 112.002
847. HCO*(16) + CH2OX2(50) ⇔ X(1) + SX(298) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -49.9-16.5-5.4+0.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(639.028,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 152.73
S298 (cal/mol*K) = 0.17
G298 (kcal/mol) = 152.68
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(298); HCO*(16), SX(298); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH2OX2(50)=X(1)+SX(298) 7.620000e+20 0.000 152.731
848. COOH*(18) + CH2OX2(50) ⇔ X(1) + SX(382) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.0+1.5+6.6+9.2
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(295.318,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 294.1 to 295.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 70.29
S298 (cal/mol*K) = -6.27
G298 (kcal/mol) = 72.16
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(382); COOH*(18), SX(382); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 294.1 to 295.3 kJ/mol to match endothermicity of reaction. COOH*(18)+CH2OX2(50)=X(1)+SX(382) 7.620000e+20 0.000 70.583
849. COOH*(18) + CH2OX2(50) ⇔ X(1) + SX(383) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -43.0-13.1-3.1+1.9
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(573.291,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 137.02
S298 (cal/mol*K) = -5.45
G298 (kcal/mol) = 138.64
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(383); COOH*(18), SX(383); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta COOH*(18)+CH2OX2(50)=X(1)+SX(383) 7.620000e+20 0.000 137.020
850. CH2O*(19) + CH2OX2(50) ⇔ X(1) + SX(373) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+6.5+10.5+12.5
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(228.936,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 54.72
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = 56.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(373); CH2O*(19), SX(373); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(50)=X(1)+SX(373) 3.061600e+22 0.000 54.717
851. CH2O*(19) + CH2OX2(50) ⇔ X(1) + SX(374) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.1+8.6+11.8+13.5
SurfaceArrhenius(A=(2.176e+18,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 47 used for O=C;O* Exact match found for rate rule [O=C;O*] Euclidian distance = 0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(374); CH2O*(19), SX(374); ! From training reaction 47 used for O=C;O* ! Exact match found for rate rule [O=C;O*] ! Euclidian distance = 0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(50)=X(1)+SX(374) 2.176000e+22 0.000 44.558 DUPLICATE
852. CH2O*(19) + CH2OX2(50) ⇔ X(1) + SX(374) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.0+9.8+13.0+14.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(186.432,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 44.56
S298 (cal/mol*K) = -12.63
G298 (kcal/mol) = 48.32
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(374); CH2O*(19), SX(374); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(50)=X(1)+SX(374) 3.234000e+23 0.000 44.558 DUPLICATE
853. CH2O*(19) + CH2OX2(50) ⇔ X(1) + SX(375) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.0-6.2+2.4+6.6
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(492.697,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 117.76
S298 (cal/mol*K) = -7.09
G298 (kcal/mol) = 119.87
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH2OX2(50), SX(375); CH2O*(19), SX(375); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;O*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH2OX2(50)=X(1)+SX(375) 3.234000e+23 0.000 117.757
854. CH2O*(19) + CH2OX2(50) ⇔ O*(11) + SX(384) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.8+10.0+11.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(180.932,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] Euclidian distance = 1.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.24
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = 44.56
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;*O-R] ! Euclidian distance = 1.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(50)=O*(11)+SX(384) 1.814000e+20 0.000 43.244
855. CH2O*(19) + CH2OX2(50) ⇔ CH2X(61) + SX(257) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.4+1.4+6.4+8.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(284.149,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 67.91
S298 (cal/mol*K) = -10.39
G298 (kcal/mol) = 71.01
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(50)=CH2X(61)+SX(257) 1.814000e+20 0.000 67.913
857. CH2O*(19) + CH2OX2(50) ⇔ O*(11) + SX(385) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -7.6+4.3+8.3+10.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(228.538,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] Euclidian distance = 3.1622776601683795 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 54.62
S298 (cal/mol*K) = -15.70
G298 (kcal/mol) = 59.30
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;Adsorbate1] for rate rule [2R-C=O;*O-R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(50)=O*(11)+SX(385) 1.814000e+20 0.000 54.622
858. CH2O*(19) + CH2OX2(50) ⇔ CH2X(61) + SX(259) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -33.6-8.7-0.4+3.8
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(477.539,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -10.46
G298 (kcal/mol) = 117.25
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX2(50)=CH2X(61)+SX(259) 1.814000e+20 0.000 114.135
860. CO2X(49) + CH2OX2(50) ⇔ X(1) + SX(386) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -78.6-30.8-14.9-7.0
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(913.722,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 218.38
S298 (cal/mol*K) = 13.07
G298 (kcal/mol) = 214.49
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(386); CO2X(49), SX(386); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(49)+CH2OX2(50)=X(1)+SX(386) 7.620000e+20 0.000 218.385
861. CO2X(49) + CH2OX2(50) ⇔ X(1) + SX(387) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -107.7-45.4-24.7-14.3
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(1192.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 285.11
S298 (cal/mol*K) = 13.89
G298 (kcal/mol) = 280.97
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH2OX2(50), SX(387); CO2X(49), SX(387); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;O-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO2X(49)+CH2OX2(50)=X(1)+SX(387) 7.620000e+20 0.000 285.111
862. O*(11) + SX(388) ⇔ COX(58) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -186.06
S298 (cal/mol*K) = -16.61
G298 (kcal/mol) = -181.11
! Template reaction: Surface_Abstraction ! Flux pairs: SX(388), CH2OX2(50); O*(11), COX(58); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(388)=COX(58)+CH2OX2(50) 3.298000e+21 0.000 0.000
863. CO2X3(226) + CH2X(61) ⇔ COX(58) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -193.19
S298 (cal/mol*K) = -7.34
G298 (kcal/mol) = -191.01
! Template reaction: Surface_Abstraction ! Flux pairs: CO2X3(226), CH2OX2(50); CH2X(61), COX(58); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO2X3(226)+CH2X(61)=COX(58)+CH2OX2(50) 2.780000e+21 0.101 4.541
864. X(1) + SX(389) ⇔ COX(58) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -165.69
S298 (cal/mol*K) = -18.60
G298 (kcal/mol) = -160.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(389), CH2OX2(50); SX(389), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(389)=COX(58)+CH2OX2(50) 7.359755e+22 -0.106 6.489
865. X(1) + SX(390) ⇔ COX(58) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -179.59
S298 (cal/mol*K) = -12.31
G298 (kcal/mol) = -175.92
! Template reaction: Surface_Dissociation ! Flux pairs: SX(390), CH2OX2(50); SX(390), COX(58); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(390)=COX(58)+CH2OX2(50) 1.460000e+24 -0.213 12.978
866. O*(11) + SX(391) ⇔ CHOX2(59) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -106.40
S298 (cal/mol*K) = -12.77
G298 (kcal/mol) = -102.60
! Template reaction: Surface_Abstraction ! Flux pairs: SX(391), CH2OX2(50); O*(11), CHOX2(59); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(391)=CHOX2(59)+CH2OX2(50) 3.298000e+21 0.000 0.000
867. SX(303) + CH2X(61) ⇔ CHOX2(59) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -115.75
S298 (cal/mol*K) = -6.18
G298 (kcal/mol) = -113.91
! Template reaction: Surface_Abstraction ! Flux pairs: SX(303), CH2OX2(50); CH2X(61), CHOX2(59); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction SX(303)+CH2X(61)=CHOX2(59)+CH2OX2(50) 2.780000e+21 0.101 4.541
868. X(1) + SX(392) ⇔ CHOX2(59) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -124.71
S298 (cal/mol*K) = -19.19
G298 (kcal/mol) = -118.99
! Template reaction: Surface_Dissociation ! Flux pairs: SX(392), CH2OX2(50); SX(392), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(392)=CHOX2(59)+CH2OX2(50) 7.359755e+22 -0.106 6.489
869. X(1) + SX(393) ⇔ CHOX2(59) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -102.14
S298 (cal/mol*K) = -11.15
G298 (kcal/mol) = -98.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(393), CH2OX2(50); SX(393), CHOX2(59); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(393)=CHOX2(59)+CH2OX2(50) 1.460000e+24 -0.213 12.978
870. X(1) + CH3(36) ⇔ CH3X(53) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -34.19
S298 (cal/mol*K) = -32.68
G298 (kcal/mol) = -24.46
! Template reaction: Surface_Adsorption_Single ! Flux pairs: CH3(36), CH3X(53); X(1), CH3X(53); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+CH3(36)=CH3X(53) 8.500e-01 0.000 0.000 STICK
871. H*(10) + CH2X(61) ⇔ X(1) + CH3X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+16.2+17.2+17.7
SurfaceArrhenius(A=(3.09e+19,'m^2/(mol*s)'), n=-0.087, Ea=(57200,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training This reaction matched rate rule [C-H;VacantSite] family: Surface_Dissociation metal: None""")
H298 (kcal/mol) = -20.48
S298 (cal/mol*K) = 8.03
G298 (kcal/mol) = -22.88
! Template reaction: Surface_Dissociation ! Flux pairs: CH2X(61), CH3X(53); H*(10), CH3X(53); ! Matched reaction 16 CH2X_3 + HX_5 <=> CH3X_1 + Ni_4 in Surface_Dissociation/training ! This reaction matched rate rule [C-H;VacantSite] ! family: Surface_Dissociation ! metal: None H*(10)+CH2X(61)=X(1)+CH3X(53) 3.090000e+23 -0.087 13.671
872. CO2(4) + CH3X(53) ⇔ SX(200) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 8.65
S298 (cal/mol*K) = -31.02
G298 (kcal/mol) = 17.90
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(200); CH3X(53), SX(200); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CO2(4)+CH3X(53)=SX(200) 1.000e-01 0.000 17.462 STICK
873. CO2(4) + CH3X(53) ⇔ SX(56) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(109.198,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_EleyRideal_Addition_Multiple_Bond Ea raised from 107.2 to 109.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 25.61
S298 (cal/mol*K) = -27.10
G298 (kcal/mol) = 33.69
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CO2(4), SX(56); CH3X(53), SX(56); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_EleyRideal_Addition_Multiple_Bond ! Ea raised from 107.2 to 109.2 kJ/mol to match endothermicity of reaction. CO2(4)+CH3X(53)=SX(56) 1.000e-01 0.000 26.099 STICK
874. CH2O(6) + CH3X(53) ⇔ SX(217) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -2.83
S298 (cal/mol*K) = -39.80
G298 (kcal/mol) = 9.03
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(217); CH3X(53), SX(217); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(53)=SX(217) 5.000e-02 0.000 17.462 STICK
875. CH2O(6) + CH3X(53) ⇔ SX(218) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -6.59
S298 (cal/mol*K) = -39.82
G298 (kcal/mol) = 5.28
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: CH2O(6), SX(218); CH3X(53), SX(218); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH2O(6)+CH3X(53)=SX(218) 5.000e-02 0.000 17.462 STICK
876. HCOOH(7) + CH3X(53) ⇔ SX(394) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -1.35
S298 (cal/mol*K) = -28.88
G298 (kcal/mol) = 7.26
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(394); CH3X(53), SX(394); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(53)=SX(394) 5.000e-02 0.000 17.462 STICK
877. HCOOH(7) + CH3X(53) ⇔ SX(161) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 15.95
S298 (cal/mol*K) = -32.47
G298 (kcal/mol) = 25.62
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOH(7), SX(161); CH3X(53), SX(161); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond HCOOH(7)+CH3X(53)=SX(161) 5.000e-02 0.000 17.462 STICK
878. CH3X(53) + HCOOCH3(9) ⇔ SX(395) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = -0.54
S298 (cal/mol*K) = -30.87
G298 (kcal/mol) = 8.66
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(395); CH3X(53), SX(395); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(53)+HCOOCH3(9)=SX(395) 5.000e-02 0.000 17.462 STICK
879. CH3X(53) + HCOOCH3(9) ⇔ SX(396) Surface_EleyRideal_Addition_Multiple_Bond
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.05, n=0, Ea=(73.06,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [*C;R=R] Euclidian distance = 0 family: Surface_EleyRideal_Addition_Multiple_Bond""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = -34.17
G298 (kcal/mol) = 26.82
! Template reaction: Surface_EleyRideal_Addition_Multiple_Bond ! Flux pairs: HCOOCH3(9), SX(396); CH3X(53), SX(396); ! Estimated using an average for rate rule [*C;R=R] ! Euclidian distance = 0 ! family: Surface_EleyRideal_Addition_Multiple_Bond CH3X(53)+HCOOCH3(9)=SX(396) 5.000e-02 0.000 17.462 STICK
881. OH*(12) + CH2X(61) ⇔ O*(11) + CH3X(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19000,'J/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training This reaction matched rate rule [O;*-C-H] family: Surface_Abstraction metal: None""")
H298 (kcal/mol) = -23.90
S298 (cal/mol*K) = 3.62
G298 (kcal/mol) = -24.98
! Template reaction: Surface_Abstraction ! Flux pairs: OH*(12), CH3X(53); CH2X(61), O*(11); ! Matched reaction 24 CH2X_1 + HOX_3 <=> CH3X_4 + OX_5 in Surface_Abstraction/training ! This reaction matched rate rule [O;*-C-H] ! family: Surface_Abstraction ! metal: None OH*(12)+CH2X(61)=O*(11)+CH3X(53) 1.390000e+21 0.101 4.541
882. HCO*(16) + CH2X(61) ⇔ CO*(14) + CH3X(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.5+17.0+17.2+17.2
SurfaceArrhenius(A=(2.14108e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -24.74
S298 (cal/mol*K) = 1.48
G298 (kcal/mol) = -25.18
! Template reaction: Surface_Abstraction ! Flux pairs: HCO*(16), CH3X(53); CH2X(61), CO*(14); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCO*(16)+CH2X(61)=CO*(14)+CH3X(53) 2.141079e+21 0.051 2.271
883. X(1) + SX(195) ⇔ CO*(14) + CH3X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -12.10
S298 (cal/mol*K) = -3.83
G298 (kcal/mol) = -10.96
! Template reaction: Surface_Dissociation ! Flux pairs: SX(195), CH3X(53); SX(195), CO*(14); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(195)=CO*(14)+CH3X(53) 7.359755e+22 -0.106 6.489
884. CO*(14) + CH3X(53) ⇔ X(1) + SX(397) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.3-7.4+1.0+5.1
SurfaceArrhenius(A=(3.799e+17,'m^2/(mol*s)'), n=0, Ea=(477.528,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 114.13
S298 (cal/mol*K) = -62.53
G298 (kcal/mol) = 132.77
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(53), SX(397); CO*(14), SX(397); ! Estimated using template [*=C=O;Adsorbate2] for rate rule [*=C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta CO*(14)+CH3X(53)=X(1)+SX(397) 3.799000e+21 0.000 114.132
885. CO2*(15) + CH3X(53) ⇔ X(1) + SX(200) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.3+13.7+15.2+15.9
SurfaceArrhenius(A=(1.243e+18,'m^2/(mol*s)'), n=0, Ea=(83.9422,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 2.18
S298 (cal/mol*K) = -8.49
G298 (kcal/mol) = 4.71
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(53), SX(200); CO2*(15), SX(200); ! Estimated using template [O=C=O;Adsorbate1] for rate rule [O=C=O;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(53)=X(1)+SX(200) 1.243000e+22 0.000 20.063
886. CO2*(15) + CH3X(53) ⇔ X(1) + SX(56) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.2+7.5+10.7+12.3
SurfaceArrhenius(A=(7.84915e+18,'m^2/(mol*s)'), n=-0.516576, Ea=(188.317,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 19.14
S298 (cal/mol*K) = -4.57
G298 (kcal/mol) = 20.50
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(53), SX(56); CO2*(15), SX(56); ! Estimated using template [CO2;Adsorbate1] for rate rule [CO2;C*] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Addition_Single_vdW CO2*(15)+CH3X(53)=X(1)+SX(56) 7.849146e+22 -0.517 45.009
887. CO2*(15) + CH3X(53) ⇔ HCOO*(17) + CH2X(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+8.1+11.1+12.6
SurfaceArrhenius(A=(1.0884e+17,'m^2/(mol*s)'), n=0, Ea=(170.166,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 40.67
S298 (cal/mol*K) = -10.34
G298 (kcal/mol) = 43.75
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-H] for rate rule [O=C=O;*C-H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH3X(53)=HCOO*(17)+CH2X(61) 1.088400e+21 0.000 40.671
888. CO2*(15) + CH3X(53) ⇔ COOH*(18) + CH2X(61) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+8.9+11.6+13.0
SurfaceArrhenius(A=(1.0884e+17,'m^2/(mol*s)'), n=0, Ea=(155.617,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 6.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 154.5 to 155.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.92
S298 (cal/mol*K) = -10.08
G298 (kcal/mol) = 39.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [CO2;*C-H] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 6.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 154.5 to 155.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH3X(53)=COOH*(18)+CH2X(61) 1.088400e+21 0.000 37.193
889. X(1) + X(1) + C2H4O(398) ⇔ HCO*(16) + CH3X(53) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative""")
H298 (kcal/mol) = -1.18
S298 (cal/mol*K) = -32.39
G298 (kcal/mol) = 8.48
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H4O(398), CH3X(53); C2H4O(398), HCO*(16); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative X(1)+X(1)+C2H4O(398)=HCO*(16)+CH3X(53) 1.600e-02 0.000 0.000 STICK
890. HCO*(16) + CH3X(53) ⇔ X(1) + SX(399) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3+0.8+6.2+8.8
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(307.732,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta""")
H298 (kcal/mol) = 73.55
S298 (cal/mol*K) = -4.66
G298 (kcal/mol) = 74.94
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(53), SX(399); HCO*(16), SX(399); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta HCO*(16)+CH3X(53)=X(1)+SX(399) 7.620000e+20 0.000 73.550
891. X(1) + X(1) + S(400) ⇔ COOH*(18) + CH3X(53) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(125.836,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 125.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 30.68
S298 (cal/mol*K) = -26.91
G298 (kcal/mol) = 38.70
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: S(400), CH3X(53); S(400), COOH*(18); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 125.8 kJ/mol to match endothermicity of reaction. X(1)+X(1)+S(400)=COOH*(18)+CH3X(53) 1.600e-02 0.000 30.075 STICK
892. COOH*(18) + CH3X(53) ⇔ X(1) + SX(401) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.9+12.2+13.4
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(134.004,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 132.6 to 134.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.69
S298 (cal/mol*K) = -14.10
G298 (kcal/mol) = 35.89
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(53), SX(401); COOH*(18), SX(401); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 132.6 to 134.0 kJ/mol to match endothermicity of reaction. COOH*(18)+CH3X(53)=X(1)+SX(401) 7.620000e+20 0.000 32.028
893. CH2O*(19) + CH3X(53) ⇔ X(1) + SX(217) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.6+15.1+16.2+16.8
SurfaceArrhenius(A=(3.0616e+18,'m^2/(mol*s)'), n=0, Ea=(65.61,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 9.66
S298 (cal/mol*K) = -20.33
G298 (kcal/mol) = 15.72
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(53), SX(217); CH2O*(19), SX(217); ! Estimated using template [O=C;Adsorbate1] for rate rule [O=C;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3X(53)=X(1)+SX(217) 3.061600e+22 0.000 15.681
894. CH2O*(19) + CH3X(53) ⇔ X(1) + SX(218) Surface_Addition_Single_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.2+15.4+16.8+17.4
SurfaceArrhenius(A=(3.234e+19,'m^2/(mol*s)'), n=0, Ea=(79.118,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] Euclidian distance = 1.0 family: Surface_Addition_Single_vdW""")
H298 (kcal/mol) = 5.90
S298 (cal/mol*K) = -20.35
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Addition_Single_vdW ! Flux pairs: CH3X(53), SX(218); CH2O*(19), SX(218); ! Estimated using template [2R-C=O;Adsorbate1] for rate rule [2R-C=O;C*] ! Euclidian distance = 1.0 ! family: Surface_Addition_Single_vdW CH2O*(19)+CH3X(53)=X(1)+SX(218) 3.234000e+23 0.000 18.910
895. CH2O*(19) + CH3X(53) ⇔ CH2X(61) + CH3O*(20) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+12.5+13.9+14.6
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(80.9545,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""From training reaction 43 used for O=C;*C-H Exact match found for rate rule [O=C;*C-H] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 19.17
S298 (cal/mol*K) = -25.61
G298 (kcal/mol) = 26.80
! Template reaction: Surface_Adsorption_Abstraction_vdW ! From training reaction 43 used for O=C;*C-H ! Exact match found for rate rule [O=C;*C-H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 80.2 to 81.0 kJ/mol to match endothermicity of reaction. CH2O*(19)+CH3X(53)=CH2X(61)+CH3O*(20) 5.442000e+20 0.000 19.349
896. CH2O*(19) + CH3X(53) ⇔ CH2X(61) + CH3OX(44) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.5+14.6+15.3+15.7
SurfaceArrhenius(A=(5.442e+16,'m^2/(mol*s)'), n=0, Ea=(40.5238,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 5.49
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = 13.05
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-H] for rate rule [2R-C=O;*C-H] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH3X(53)=CH2X(61)+CH3OX(44) 5.442000e+20 0.000 9.685
897. X(1) + X(1) + DME(402) ⇔ CH3X(53) + CH3O*(20) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(10.2301,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 10.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 2.25
S298 (cal/mol*K) = -33.84
G298 (kcal/mol) = 12.33
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: DME(402), CH3X(53); DME(402), CH3O*(20); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 10.2 kJ/mol to match endothermicity of reaction. X(1)+X(1)+DME(402)=CH3X(53)+CH3O*(20) 1.600e-02 0.000 2.445 STICK
898. X(1) + X(1) + COCO(369) ⇔ CH3X(53) + CH3O2*(21) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.008, n=0, Ea=(41.5233,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] Euclidian distance = 2.0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 41.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.41
S298 (cal/mol*K) = -27.27
G298 (kcal/mol) = 18.54
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: COCO(369), CH3X(53); COCO(369), CH3O2*(21); ! Estimated using template [Adsorbate;VacantSite1;VacantSite2] for rate rule [O-C;VacantSite1;VacantSite2] ! Euclidian distance = 2.0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 41.5 kJ/mol to match endothermicity of reaction. X(1)+X(1)+COCO(369)=CH3X(53)+CH3O2*(21) 8.000e-03 0.000 9.924 STICK
899. CO2X(49) + CH3X(53) ⇔ X(1) + SX(285) Surface_Dissociation_Beta
T/[K] 500100015002000
log10(k/[mole,m,s]) -12.6+2.1+7.0+9.5
SurfaceArrhenius(A=(7.62e+16,'m^2/(mol*s)'), n=0, Ea=(282.551,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] Euclidian distance = 1.0 family: Surface_Dissociation_Beta Ea raised from 281.4 to 282.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 67.25
S298 (cal/mol*K) = 5.63
G298 (kcal/mol) = 65.57
! Template reaction: Surface_Dissociation_Beta ! Flux pairs: CH3X(53), SX(285); CO2X(49), SX(285); ! Estimated using template [*-C=O;Adsorbate2] for rate rule [*-C=O;C-*] ! Euclidian distance = 1.0 ! family: Surface_Dissociation_Beta ! Ea raised from 281.4 to 282.6 kJ/mol to match endothermicity of reaction. CO2X(49)+CH3X(53)=X(1)+SX(285) 7.620000e+20 0.000 67.531
900. CHOX2(59) + CH2X(61) ⇔ COX(58) + CH3X(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.82
S298 (cal/mol*K) = 2.56
G298 (kcal/mol) = -24.58
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(59), CH3X(53); CH2X(61), COX(58); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CHOX2(59)+CH2X(61)=COX(58)+CH3X(53) 1.390000e+21 0.101 4.541
901. X(1) + SX(284) ⇔ COX(58) + CH3X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.18
S298 (cal/mol*K) = -2.74
G298 (kcal/mol) = -10.36
! Template reaction: Surface_Dissociation ! Flux pairs: SX(284), CH3X(53); SX(284), COX(58); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(284)=COX(58)+CH3X(53) 7.359755e+22 -0.106 6.489
902. CH2X(61) + CH2OX2(50) ⇔ CHOX2(59) + CH3X(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -17.28
S298 (cal/mol*K) = 4.64
G298 (kcal/mol) = -18.66
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(50), CH3X(53); CH2X(61), CHOX2(59); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(61)+CH2OX2(50)=CHOX2(59)+CH3X(53) 4.282158e+21 0.051 2.271
903. X(1) + SX(316) ⇔ CHOX2(59) + CH3X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 0.17
S298 (cal/mol*K) = 0.07
G298 (kcal/mol) = 0.14
! Template reaction: Surface_Dissociation ! Flux pairs: SX(316), CH3X(53); SX(316), CHOX2(59); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(316)=CHOX2(59)+CH3X(53) 7.359755e+22 -0.106 6.489
904. X(1) + X(1) + C2H6O(403) ⇔ CH3X(53) + CH3OX(44) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(5.2748,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 5.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.07
S298 (cal/mol*K) = -36.53
G298 (kcal/mol) = 11.96
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6O(403), CH3X(53); C2H6O(403), CH3OX(44); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 5.3 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6O(403)=CH3X(53)+CH3OX(44) 1.600e-02 0.000 1.261 STICK
905. X(1) + X(1) + C2H6(404) ⇔ CH3X(53) + CH3X(53) Surface_Adsorption_Dissociative
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.016, n=0, Ea=(93.3751,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Dissociative Ea raised from 0.0 to 93.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.06
S298 (cal/mol*K) = -27.25
G298 (kcal/mol) = 30.18
! Template reaction: Surface_Adsorption_Dissociative ! Flux pairs: C2H6(404), CH3X(53); C2H6(404), CH3X(53); ! Estimated using an average for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Dissociative ! Ea raised from 0.0 to 93.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+C2H6(404)=CH3X(53)+CH3X(53) 1.600e-02 0.000 22.317 STICK
906. H2(2) + CH2(S)(35) ⇔ CH4(39) 1,2_Insertion_carbene
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.5
Arrhenius(A=(71881.9,'m^3/(mol*s)'), n=0.444, Ea=(-5.08576,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [carbene;R_H] for rate rule [carbene;H2] Euclidian distance = 1.0 family: 1,2_Insertion_carbene""")
H298 (kcal/mol) = -120.35
S298 (cal/mol*K) = -31.96
G298 (kcal/mol) = -110.83
! Template reaction: 1,2_Insertion_carbene ! Flux pairs: CH2(S)(35), CH4(39); H2(2), CH4(39); ! Estimated using template [carbene;R_H] for rate rule [carbene;H2] ! Euclidian distance = 1.0 ! family: 1,2_Insertion_carbene H2(2)+CH2(S)(35)=CH4(39) 7.188190e+10 0.444 -1.216
907. H(23) + CH3(36) ⇔ CH4(39) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.3
Arrhenius(A=(1.93e+14,'cm^3/(mol*s)'), n=0, Ea=(1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] family: R_Recombination""")
H298 (kcal/mol) = -105.07
S298 (cal/mol*K) = -29.43
G298 (kcal/mol) = -96.30
! Template reaction: R_Recombination ! Flux pairs: CH3(36), CH4(39); H(23), CH4(39); ! Matched reaction 57 H + CH3 <=> CH4 in R_Recombination/training ! This reaction matched rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_N-2CNO->O] ! family: R_Recombination H(23)+CH3(36)=CH4(39) 1.930000e+14 0.000 0.270
909. CO(3) + CH4(39) ⇔ C2H4O(398) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-11.6-4.8-1.2
Arrhenius(A=(65600,'cm^3/(mol*s)'), n=2.86, Ea=(363.59,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training This reaction matched rate rule [CO;C_methane] family: 1,2_Insertion_CO""")
H298 (kcal/mol) = 4.54
S298 (cal/mol*K) = -28.69
G298 (kcal/mol) = 13.08
! Template reaction: 1,2_Insertion_CO ! Flux pairs: CH4(39), C2H4O(398); CO(3), C2H4O(398); ! Matched reaction 3 CH4 + CO <=> C2H4O in 1,2_Insertion_CO/training ! This reaction matched rate rule [CO;C_methane] ! family: 1,2_Insertion_CO CO(3)+CH4(39)=C2H4O(398) 6.560000e+04 2.860 86.900
910. HCO(31) + CH3(36) ⇔ CO(3) + CH4(39) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.6+7.6+7.6+7.6
Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K'), comment="""Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training This reaction matched rate rule [C_methyl;HCO] family: CO_Disproportionation""")
H298 (kcal/mol) = -89.29
S298 (cal/mol*K) = -7.02
G298 (kcal/mol) = -87.20
! Template reaction: CO_Disproportionation ! Flux pairs: CH3(36), CH4(39); HCO(31), CO(3); ! Matched reaction 3 HCO + CH3 <=> CO + CH4 in CO_Disproportionation/training ! This reaction matched rate rule [C_methyl;HCO] ! family: CO_Disproportionation HCO(31)+CH3(36)=CO(3)+CH4(39) 4.000000e+13 0.000 0.000
912. CO2(4) + CH4(39) ⇔ S(400) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.4-10.3-4.0-0.8
Arrhenius(A=(36240,'cm^3/(mol*s)'), n=2.83, Ea=(331.373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training This reaction matched rate rule [CO2_Cdd;C_methane] family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 8.48
S298 (cal/mol*K) = -27.31
G298 (kcal/mol) = 16.62
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: CH4(39), S(400); CO2(4), S(400); ! Matched reaction 2 CH4 + CO2 <=> C2H4O2 in 1,3_Insertion_CO2/training ! This reaction matched rate rule [CO2_Cdd;C_methane] ! family: 1,3_Insertion_CO2 CO2(4)+CH4(39)=S(400) 3.624000e+04 2.830 79.200
913. HOCO(34) + CH3(36) ⇔ CO2(4) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -103.08
S298 (cal/mol*K) = -11.19
G298 (kcal/mol) = -99.75
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); HOCO(34), CO2(4); ! Estimated using template [Cs_rad;O_Rrad] for rate rule [C_methyl;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation HOCO(34)+CH3(36)=CO2(4)+CH4(39) 1.692576e+13 -0.250 0.000
914. CHO2(33) + CH3(36) ⇔ CO2(4) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+5.8+5.9+5.9
Arrhenius(A=(3.39715e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -116.52
S298 (cal/mol*K) = -12.09
G298 (kcal/mol) = -112.92
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CHO2(33)+CH3(36)=CO2(4)+CH4(39) 3.397145e+12 -0.157 1.146
915. CH3(36) + CH2OH(38) ⇔ CH2O(6) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+7.9+7.9+7.9
Arrhenius(A=(8.49e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training This reaction matched rate rule [C_methyl;O_Csrad] family: Disproportionation""")
H298 (kcal/mol) = -75.42
S298 (cal/mol*K) = -7.96
G298 (kcal/mol) = -73.05
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); CH2OH(38), CH2O(6); ! Matched reaction 57 CH3O + CH3 <=> CH4 + CH2O in Disproportionation/training ! This reaction matched rate rule [C_methyl;O_Csrad] ! family: Disproportionation CH3(36)+CH2OH(38)=CH2O(6)+CH4(39) 8.490000e+13 0.000 0.000
916. CH3(36) + CH3O(37) ⇔ CH2O(6) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.4+6.3+6.2
Arrhenius(A=(7.57174e+07,'m^3/(mol*s)'), n=-0.509028, Ea=(-0.0566583,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -84.12
S298 (cal/mol*K) = -4.25
G298 (kcal/mol) = -82.86
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cmethyl_Rrad] for rate rule [C_methyl;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CH3(36)+CH3O(37)=CH2O(6)+CH4(39) 7.571738e+13 -0.509 -0.014
917. CH3(36) + CH3O2(62) ⇔ HCOOH(7) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.8+6.7+6.7
Arrhenius(A=(3.38515e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.38
S298 (cal/mol*K) = -9.41
G298 (kcal/mol) = -93.58
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); CH3O2(62), HCOOH(7); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+CH3O2(62)=HCOOH(7)+CH4(39) 3.385153e+13 -0.250 0.000
918. CH3(36) + HOCH2O(45) ⇔ HCOOH(7) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -102.86
S298 (cal/mol*K) = -6.94
G298 (kcal/mol) = -100.79
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+HOCH2O(45)=HCOOH(7)+CH4(39) 4.326064e+11 0.133 0.055
919. CH3(36) + C2H5O2(63) ⇔ CH4(39) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.75
S298 (cal/mol*K) = -6.61
G298 (kcal/mol) = -92.78
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); C2H5O2(63), HCOOCH3(9); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(36)+C2H5O2(63)=CH4(39)+HCOOCH3(9) 1.692576e+13 -0.250 0.000
920. CH3(36) + C2H5O2(64) ⇔ CH4(39) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.0+6.1+6.1
Arrhenius(A=(432606,'m^3/(mol*s)'), n=0.133333, Ea=(0.229888,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -103.40
S298 (cal/mol*K) = -7.16
G298 (kcal/mol) = -101.27
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;C/H2/Nd_Rrad] for rate rule [C_methyl;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+C2H5O2(64)=CH4(39)+HCOOCH3(9) 4.326064e+11 0.133 0.055
922. H(23) + CO2(4) ⇔ HOCO(34) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.7+6.5+7.0
Arrhenius(A=(2.37e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -18.24
G298 (kcal/mol) = 3.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), HOCO(34); CO2(4), HOCO(34); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd-O2d;HJ] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(23)+CO2(4)=HOCO(34) 2.370000e+08 1.630 7.339
923. H(23) + CO2(4) ⇔ CHO2(33) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.2+5.2+6.2+6.8
Arrhenius(A=(127898,'m^3/(mol*s)'), n=0.922688, Ea=(51.973,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.46
S298 (cal/mol*K) = -17.34
G298 (kcal/mol) = 16.62
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CHO2(33); CO2(4), CHO2(33); ! Estimated using template [Cdd_Od;HJ] for rate rule [CO2;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 47.9 to 52.0 kJ/mol to match endothermicity of reaction. H(23)+CO2(4)=CHO2(33) 1.278980e+11 0.923 12.422
925. H(23) + CH2O(6) ⇔ CH2OH(38) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+5.4+6.5+7.1
Arrhenius(A=(2330,'cm^3/(mol*s)'), n=3.17, Ea=(28.0328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2831 H + CH2O-2 <=> CH3O-4 in R_Addition_MultipleBond/training This reaction matched rate rule [Od_CO-HH;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -29.64
S298 (cal/mol*K) = -21.47
G298 (kcal/mol) = -23.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CH2OH(38); CH2O(6), CH2OH(38); ! Matched reaction 2831 H + CH2O-2 <=> CH3O-4 in R_Addition_MultipleBond/training ! This reaction matched rate rule [Od_CO-HH;HJ] ! family: R_Addition_MultipleBond H(23)+CH2O(6)=CH2OH(38) 2.330000e+03 3.170 6.700
926. H(23) + CH2O(6) ⇔ CH3O(37) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+6.3+6.9+7.3
Arrhenius(A=(6.31e+07,'cm^3/(mol*s)'), n=1.8, Ea=(16.736,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2820 H + CH2O <=> CH3O-3 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;HJ] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.94
S298 (cal/mol*K) = -25.18
G298 (kcal/mol) = -13.44
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CH3O(37); CH2O(6), CH3O(37); ! Matched reaction 2820 H + CH2O <=> CH3O-3 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;HJ] ! family: R_Addition_MultipleBond H(23)+CH2O(6)=CH3O(37) 6.310000e+07 1.800 4.000
927. H(23) + HCOOH(7) ⇔ H2(2) + CHO2(33) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.1+6.0+6.5
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.4176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 690 used for O/H/OneDeC;H_rad Exact match found for rate rule [O/H/OneDeC;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = 7.99
S298 (cal/mol*K) = 5.42
G298 (kcal/mol) = 6.37
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOH(7), CHO2(33); ! From training reaction 690 used for O/H/OneDeC;H_rad ! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+HCOOH(7)=H2(2)+CHO2(33) 2.400000e+08 1.500 7.987
928. H(23) + HCOOH(7) ⇔ H2(2) + HOCO(34) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(5.1003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -5.45
S298 (cal/mol*K) = 4.52
G298 (kcal/mol) = -6.80
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOH(7), HOCO(34); ! Estimated using an average for rate rule [CO/H/NonDe;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+HCOOH(7)=H2(2)+HOCO(34) 1.300000e+05 2.580 1.219
929. H(23) + HCOOH(7) ⇔ CH3O2(62) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -8.68
S298 (cal/mol*K) = -20.02
G298 (kcal/mol) = -2.72
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), CH3O2(62); HCOOH(7), CH3O2(62); ! Estimated using an average for rate rule [Od_CO-NdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOH(7)=CH3O2(62) 4.000000e+09 1.390 8.577
930. H(23) + HCOOH(7) ⇔ HOCH2O(45) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.21
S298 (cal/mol*K) = -22.49
G298 (kcal/mol) = 4.49
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), HOCH2O(45); HCOOH(7), HOCH2O(45); ! Estimated using an average for rate rule [CO-NdH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOH(7)=HOCH2O(45) 9.600000e+09 0.935 4.170
931. H(23) + CH3OH(8) ⇔ H2(2) + CH3O(37) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.8+4.6+5.7+6.4
Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.658, Ea=(9221,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 192 CH4O-2 + H <=> CH3O_p + H2_p in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 0.99
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = 0.72
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH3OH(8), CH3O(37); ! Matched reaction 192 CH4O-2 + H <=> CH3O_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;H_rad] ! family: H_Abstraction H(23)+CH3OH(8)=H2(2)+CH3O(37) 4.100000e+04 2.658 9.221
932. H(23) + CH3OH(8) ⇔ H2(2) + CH2OH(38) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+6.0+6.8+7.3
Arrhenius(A=(66000,'cm^3/(mol*s)'), n=2.728, Ea=(4449,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 191 CH4O + H <=> CH2OH_p + H2_p in H_Abstraction/training This reaction matched rate rule [C/H3/O;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = -7.71
S298 (cal/mol*K) = 4.59
G298 (kcal/mol) = -9.08
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH3OH(8), CH2OH(38); ! Matched reaction 191 CH4O + H <=> CH2OH_p + H2_p in H_Abstraction/training ! This reaction matched rate rule [C/H3/O;H_rad] ! family: H_Abstraction H(23)+CH3OH(8)=H2(2)+CH2OH(38) 6.600000e+04 2.728 4.449
933. H(23) + HCOOCH3(9) ⇔ H2(2) + C2H3O2(42) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.9+4.3+4.5+4.5
Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(7.78224,'kJ/mol'), T0=(1,'K'), comment="""From training reaction 202 used for C/H3/O;H_rad Exact match found for rate rule [C/H3/O;H_rad] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: H_Abstraction""")
H298 (kcal/mol) = -3.77
S298 (cal/mol*K) = 4.93
G298 (kcal/mol) = -5.24
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOCH3(9), C2H3O2(42); ! From training reaction 202 used for C/H3/O;H_rad ! Exact match found for rate rule [C/H3/O;H_rad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: H_Abstraction H(23)+HCOOCH3(9)=H2(2)+C2H3O2(42) 5.400000e+10 0.000 1.860
934. H(23) + HCOOCH3(9) ⇔ H2(2) + CH3OCO(43) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.5+6.6+7.1+7.5
Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(5.1003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO/H/NonDe;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -4.12
S298 (cal/mol*K) = 5.31
G298 (kcal/mol) = -5.71
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); HCOOCH3(9), CH3OCO(43); ! Estimated using an average for rate rule [CO/H/NonDe;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+HCOOCH3(9)=H2(2)+CH3OCO(43) 1.300000e+05 2.580 1.219
935. H(23) + HCOOCH3(9) ⇔ C2H5O2(63) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.6+5.9+6.8+7.3
Arrhenius(A=(4e+09,'cm^3/(mol*s)'), n=1.39, Ea=(35.8862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [Od_CO-NdH;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -10.32
S298 (cal/mol*K) = -22.82
G298 (kcal/mol) = -3.52
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), C2H5O2(63); HCOOCH3(9), C2H5O2(63); ! Estimated using an average for rate rule [Od_CO-NdH;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOCH3(9)=C2H5O2(63) 4.000000e+09 1.390 8.577
936. H(23) + HCOOCH3(9) ⇔ C2H5O2(64) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.7+5.9+6.3+6.6
Arrhenius(A=(9.6e+09,'cm^3/(mol*s)'), n=0.935, Ea=(17.4473,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO-NdH_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.67
S298 (cal/mol*K) = -22.26
G298 (kcal/mol) = 4.97
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), C2H5O2(64); HCOOCH3(9), C2H5O2(64); ! Estimated using an average for rate rule [CO-NdH_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+HCOOCH3(9)=C2H5O2(64) 9.600000e+09 0.935 4.170
937. H(23) + CH4(39) ⇔ H2(2) + CH3(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.3+5.2+6.4+7.1
Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K'), comment="""Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training This reaction matched rate rule [C_methane;H_rad] family: H_Abstraction""")
H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = 5.82
G298 (kcal/mol) = -0.87
! Template reaction: H_Abstraction ! Flux pairs: H(23), H2(2); CH4(39), CH3(36); ! Matched reaction 186 CH4b + H <=> CH3_p1 + H2_p in H_Abstraction/training ! This reaction matched rate rule [C_methane;H_rad] ! family: H_Abstraction H(23)+CH4(39)=H2(2)+CH3(36) 4.100000e+03 3.156 8.755
942. CO*(14) + CH4X(405) ⇔ H*(10) + SX(195) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+9.7+12.1+13.4
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(128.294,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [AdsorbateVdW;*=C=R] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 30.66
S298 (cal/mol*K) = -18.90
G298 (kcal/mol) = 36.30
! Template reaction: Surface_Abstraction_vdW ! Estimated using an average for rate rule [AdsorbateVdW;*=C=R] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CO*(14)+CH4X(405)=H*(10)+SX(195) 4.147872e+17 0.937 30.663
944. CO2*(15) + CH4X(405) ⇔ H*(10) + SX(200) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.7+7.1+9.8+11.2
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 20.74
S298 (cal/mol*K) = -31.22
G298 (kcal/mol) = 30.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C=O;Adsorbate2] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW CO2*(15)+CH4X(405)=H*(10)+SX(200) 4.557854e+14 1.299 34.069
946. CO2*(15) + CH4X(405) ⇔ H*(10) + SX(56) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.2+9.2+10.8
SurfaceArrhenius(A=(4.55785e+10,'m^2/(mol*s)'), n=1.29863, Ea=(160.573,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [CO2;Adsorbate2] Euclidian distance = 0 Multiplied by reaction path degeneracy 8.0 family: Surface_Dual_Adsorption_vdW Ea raised from 157.7 to 160.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.70
S298 (cal/mol*K) = -27.30
G298 (kcal/mol) = 45.84
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using an average for rate rule [CO2;Adsorbate2] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 8.0 ! family: Surface_Dual_Adsorption_vdW ! Ea raised from 157.7 to 160.6 kJ/mol to match endothermicity of reaction. CO2*(15)+CH4X(405)=H*(10)+SX(56) 4.557854e+14 1.299 38.378
948. CH2O*(19) + CH4X(405) ⇔ H*(10) + SX(217) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 28.22
S298 (cal/mol*K) = -43.06
G298 (kcal/mol) = 41.05
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [Adsorbate1;Adsorbate2] for rate rule [O=C;Adsorbate2] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH4X(405)=H*(10)+SX(217) 2.278927e+14 1.299 34.069
950. CH2O*(19) + CH4X(405) ⇔ H*(10) + SX(218) Surface_Dual_Adsorption_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.0+6.8+9.5+10.9
SurfaceArrhenius(A=(2.27893e+10,'m^2/(mol*s)'), n=1.29863, Ea=(142.545,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Dual_Adsorption_vdW""")
H298 (kcal/mol) = 24.46
S298 (cal/mol*K) = -43.08
G298 (kcal/mol) = 37.30
! Template reaction: Surface_Dual_Adsorption_vdW ! Estimated using template [C=O;Adsorbate2] for rate rule [2R-C=O;Adsorbate2] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Dual_Adsorption_vdW CH2O*(19)+CH4X(405)=H*(10)+SX(218) 2.278927e+14 1.299 34.069
952. COX(58) + CH4X(405) ⇔ H*(10) + SX(284) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+9.8+12.2+13.4
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(126.879,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW Ea raised from 124.4 to 126.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 29.74
S298 (cal/mol*K) = -19.99
G298 (kcal/mol) = 35.70
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW ! Ea raised from 124.4 to 126.9 kJ/mol to match endothermicity of reaction. COX(58)+CH4X(405)=H*(10)+SX(284) 4.147872e+17 0.937 30.325
954. CHOX2(59) + CH4X(405) ⇔ H*(10) + SX(316) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 18.39
S298 (cal/mol*K) = -22.80
G298 (kcal/mol) = 25.19
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX2(59)+CH4X(405)=H*(10)+SX(316) 4.147872e+17 0.937 29.088
955. X(1) + CH2OX(174) ⇔ OH*(12) + CHX(294) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.3+16.4+17.4+17.9
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(60.6275,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 14.49
S298 (cal/mol*K) = -2.95
G298 (kcal/mol) = 15.37
! Template reaction: Surface_Dissociation ! Flux pairs: CH2OX(174), CHX(294); CH2OX(174), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CH2OX(174)=OH*(12)+CHX(294) 1.460000e+24 -0.213 14.490
957. HO2X(178) + CHX(294) ⇔ O*(11) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.58
S298 (cal/mol*K) = -3.37
G298 (kcal/mol) = -63.58
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(178), CH2OX(174); CHX(294), O*(11); ! Estimated using template [C#*;Donating] for rate rule [C#*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(178)+CHX(294)=O*(11)+CH2OX(174) 4.400000e+22 0.101 10.134
959. X(1) + CH3O2X(47) ⇔ OH*(12) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = 8.28
S298 (cal/mol*K) = -11.32
G298 (kcal/mol) = 11.66
! Template reaction: Surface_Dissociation ! Flux pairs: CH3O2X(47), OH*(12); CH3O2X(47), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+CH3O2X(47)=OH*(12)+CH2OX(174) 2.920000e+24 -0.213 12.978
961. H2O*(13) + CH2OX(174) ⇔ H*(10) + CH3O2X(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 10.34
S298 (cal/mol*K) = -1.48
G298 (kcal/mol) = 10.79
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CH2OX(174)=H*(10)+CH3O2X(47) 2.073936e+17 0.937 29.088
962. CHX(294) + COOH*(18) ⇔ CO*(14) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.23
S298 (cal/mol*K) = -6.58
G298 (kcal/mol) = -24.27
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH2OX(174); CHX(294), CO*(14); ! Estimated using template [C#*;Donating] for rate rule [C#*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CHX(294)+COOH*(18)=CO*(14)+CH2OX(174) 4.400000e+22 0.101 10.134
964. SX(346) ⇔ CO*(14) + CH2OX(174) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -35.15
S298 (cal/mol*K) = -1.79
G298 (kcal/mol) = -34.62
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(346), CH2OX(174); SX(346), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(346)=CO*(14)+CH2OX(174) 8.960000e+10 0.422 0.000
965. CO2*(15) + CH2OX(174) ⇔ CHX(294) + CHO3X(91) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.4+13.0+14.2+14.8
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(68.3163,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 67.6 to 68.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 16.16
S298 (cal/mol*K) = -8.78
G298 (kcal/mol) = 18.78
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 67.6 to 68.3 kJ/mol to match endothermicity of reaction. CO2*(15)+CH2OX(174)=CHX(294)+CHO3X(91) 3.628000e+20 0.000 16.328
967. CO2*(15) + CH2OX(174) ⇔ CHX(294) + CHO3X(92) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.7-3.6+3.1+6.5
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(385.28,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 92.08
S298 (cal/mol*K) = -6.78
G298 (kcal/mol) = 94.11
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CH2OX(174)=CHX(294)+CHO3X(92) 3.628000e+20 0.000 92.084
969. X(1) + SX(406) ⇔ HCO*(16) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.2+16.8+17.4+17.7
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(32.5026,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 30.2 to 32.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 7.23
S298 (cal/mol*K) = 3.22
G298 (kcal/mol) = 6.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(406), HCO*(16); SX(406), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 30.2 to 32.5 kJ/mol to match endothermicity of reaction. X(1)+SX(406)=HCO*(16)+CH2OX(174) 7.359755e+22 -0.106 7.768
970. HCOO*(17) + CH2OX(174) ⇔ O*(11) + SX(406) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -21.88
S298 (cal/mol*K) = -10.35
G298 (kcal/mol) = -18.79
! Template reaction: Surface_Abstraction ! Flux pairs: HCOO*(17), SX(406); CH2OX(174), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HCOO*(17)+CH2OX(174)=O*(11)+SX(406) 1.390000e+21 0.101 4.541
971. X(1) + SX(147) ⇔ HCOO*(17) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +11.5+15.5+16.8+17.4
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(77.1441,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 18.44
S298 (cal/mol*K) = -4.30
G298 (kcal/mol) = 19.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(147), HCOO*(17); SX(147), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(147)=HCOO*(17)+CH2OX(174) 1.460000e+24 -0.213 18.438
972. COOH*(18) + CH2OX(174) ⇔ CO*(14) + CH3O2X(47) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.02
S298 (cal/mol*K) = 1.80
G298 (kcal/mol) = -20.55
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CH3O2X(47); CH2OX(174), CO*(14); ! Estimated using template [C=*;Donating] for rate rule [C=*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction COOH*(18)+CH2OX(174)=CO*(14)+CH3O2X(47) 1.390000e+21 0.101 4.541
973. X(1) + SX(407) ⇔ COOH*(18) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+10.6+13.3+14.6
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(151.371,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 151.2 to 151.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 36.13
S298 (cal/mol*K) = 4.84
G298 (kcal/mol) = 34.69
! Template reaction: Surface_Dissociation ! Flux pairs: SX(407), COOH*(18); SX(407), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 151.2 to 151.4 kJ/mol to match endothermicity of reaction. X(1)+SX(407)=COOH*(18)+CH2OX(174) 7.359755e+22 -0.106 36.178
975. CH2O*(19) + CH2OX(174) ⇔ H*(10) + SX(406) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+9.8+12.1+13.2
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -12.69
S298 (cal/mol*K) = -18.16
G298 (kcal/mol) = -7.27
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CH2O*(19)+CH2OX(174)=H*(10)+SX(406) 2.073936e+17 0.937 29.088
976. CH2O*(19) + CH2OX(174) ⇔ CHX(294) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.7+13.0+14.1+14.6
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(63.2335,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 15.11
S298 (cal/mol*K) = -13.91
G298 (kcal/mol) = 19.26
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX(174)=CHX(294)+CH3O2*(21) 1.814000e+20 0.000 15.113
978. CH2O*(19) + CH2OX(174) ⇔ CHX(294) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -19.4-1.5+4.4+7.4
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(340.897,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 81.48
S298 (cal/mol*K) = -14.96
G298 (kcal/mol) = 85.93
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CH2O*(19)+CH2OX(174)=CHX(294)+CH3O2X(46) 1.814000e+20 0.000 81.476
980. CH2OX(174) + CH3O*(20) ⇔ O*(11) + SX(408) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -19.17
S298 (cal/mol*K) = -0.01
G298 (kcal/mol) = -19.17
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O*(20), SX(408); CH2OX(174), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(174)+CH3O*(20)=O*(11)+SX(408) 1.390000e+21 0.101 4.541
981. X(1) + SX(161) ⇔ CH2OX(174) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 4.25
S298 (cal/mol*K) = -10.54
G298 (kcal/mol) = 7.39
! Template reaction: Surface_Dissociation ! Flux pairs: SX(161), CH3O*(20); SX(161), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(161)=CH2OX(174)+CH3O*(20) 1.460000e+24 -0.213 12.978
982. CH2OX(174) + CH3O2*(21) ⇔ O*(11) + SX(409) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -18.77
S298 (cal/mol*K) = -7.31
G298 (kcal/mol) = -16.59
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2*(21), SX(409); CH2OX(174), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(174)+CH3O2*(21)=O*(11)+SX(409) 1.390000e+21 0.101 4.541
983. X(1) + SX(363) ⇔ CH2OX(174) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 12.38
S298 (cal/mol*K) = -3.87
G298 (kcal/mol) = 13.53
! Template reaction: Surface_Dissociation ! Flux pairs: SX(363), CH3O2*(21); SX(363), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(363)=CH2OX(174)+CH3O2*(21) 1.460000e+24 -0.213 12.978
984. CH2OX(174) + CH3OH*(22) ⇔ OH*(12) + SX(408) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.97
S298 (cal/mol*K) = -6.64
G298 (kcal/mol) = 0.01
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [O-R;*=C] for rate rule [O-C-3R;*=C-2R] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CH2OX(174)+CH3OH*(22)=OH*(12)+SX(408) 1.036968e+17 0.937 29.088
986. CH2OX(174) + CH3OH*(22) ⇔ CH3X(53) + CH3O2X(47) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] Euclidian distance = 3.1622776601683795 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.79
S298 (cal/mol*K) = 5.61
G298 (kcal/mol) = 8.12
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [C-OH;*=C-2R] ! Euclidian distance = 3.1622776601683795 ! family: Surface_Abstraction_vdW CH2OX(174)+CH3OH*(22)=CH3X(53)+CH3O2X(47) 1.036968e+17 0.937 29.088
988. CH2OX(174) + CH3OH*(22) ⇔ H*(10) + SX(409) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+9.9+12.2+13.4
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 0.37
S298 (cal/mol*K) = -7.33
G298 (kcal/mol) = 2.55
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CH2OX(174)+CH3OH*(22)=H*(10)+SX(409) 3.110904e+17 0.937 29.088
989. CH2OX(174) + CH3OH*(22) ⇔ H*(10) + SX(161) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+9.5+11.8+12.9
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 9.53
S298 (cal/mol*K) = -0.51
G298 (kcal/mol) = 9.68
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CH2OX(174)+CH3OH*(22)=H*(10)+SX(161) 1.036968e+17 0.937 29.088
990. O*(11) + SX(346) ⇔ CO2X(49) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.95
S298 (cal/mol*K) = -9.18
G298 (kcal/mol) = -66.22
! Template reaction: Surface_Abstraction ! Flux pairs: SX(346), CO2X(49); O*(11), CH2OX(174); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(346)=CO2X(49)+CH2OX(174) 3.298000e+21 0.000 0.000
991. X(1) + SX(349) ⇔ CO2X(49) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -53.84
S298 (cal/mol*K) = -10.93
G298 (kcal/mol) = -50.58
! Template reaction: Surface_Dissociation ! Flux pairs: SX(349), CO2X(49); SX(349), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(349)=CO2X(49)+CH2OX(174) 7.359755e+22 -0.106 6.489
992. X(1) + SX(348) ⇔ CO2X(49) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -90.78
S298 (cal/mol*K) = -25.39
G298 (kcal/mol) = -83.22
! Template reaction: Surface_Dissociation ! Flux pairs: SX(348), CO2X(49); SX(348), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(348)=CO2X(49)+CH2OX(174) 1.460000e+24 -0.213 12.978
994. CHX(294) + HOCOX(60) ⇔ COX(58) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -26.91
S298 (cal/mol*K) = -1.32
G298 (kcal/mol) = -26.52
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), CH2OX(174); CHX(294), COX(58); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHX(294)+HOCOX(60)=COX(58)+CH2OX(174) 4.400000e+22 0.101 10.134
996. O*(11) + SX(410) ⇔ COX(58) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -81.21
S298 (cal/mol*K) = -4.83
G298 (kcal/mol) = -79.77
! Template reaction: Surface_Abstraction ! Flux pairs: SX(410), COX(58); O*(11), CH2OX(174); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(410)=COX(58)+CH2OX(174) 3.298000e+21 0.000 0.000
997. COX(58) + CH2OX(174) ⇔ CX(264) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -0.84
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -0.79
! Template reaction: Surface_Abstraction ! Flux pairs: COX(58), SX(51); CH2OX(174), CX(264); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction COX(58)+CH2OX(174)=CX(264)+SX(51) 1.390000e+21 0.101 4.541
998. SX(356) ⇔ COX(58) + CH2OX(174) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -175.65
S298 (cal/mol*K) = -21.14
G298 (kcal/mol) = -169.35
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(356), CH2OX(174); SX(356), COX(58); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(356)=COX(58)+CH2OX(174) 8.960000e+10 0.422 0.000
999. X(1) + SX(411) ⇔ COX(58) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -148.27
S298 (cal/mol*K) = 20.16
G298 (kcal/mol) = -154.28
! Template reaction: Surface_Dissociation ! Flux pairs: SX(411), COX(58); SX(411), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(411)=COX(58)+CH2OX(174) 1.460000e+24 -0.213 12.978
1000. CHOX2(59) + CH2OX(174) ⇔ CHX(294) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.45
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -30.70
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(174), SX(51); CHOX2(59), CHX(294); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX2(59)+CH2OX(174)=CHX(294)+SX(51) 1.390000e+21 0.101 4.541 DUPLICATE
1002. O*(11) + SX(412) ⇔ CHOX2(59) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -56.24
S298 (cal/mol*K) = -2.73
G298 (kcal/mol) = -55.43
! Template reaction: Surface_Abstraction ! Flux pairs: SX(412), CHOX2(59); O*(11), CH2OX(174); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(412)=CHOX2(59)+CH2OX(174) 3.298000e+21 0.000 0.000
1003. CHOX2(59) + CH2OX(174) ⇔ CHX(294) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.45
S298 (cal/mol*K) = -5.88
G298 (kcal/mol) = -30.70
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX2(59), SX(51); CH2OX(174), CHX(294); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHOX2(59)+CH2OX(174)=CHX(294)+SX(51) 1.390000e+21 0.101 4.541 DUPLICATE
1004. SX(359) ⇔ CHOX2(59) + CH2OX(174) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -95.99
S298 (cal/mol*K) = -17.30
G298 (kcal/mol) = -90.83
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(359), CH2OX(174); SX(359), CHOX2(59); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(359)=CHOX2(59)+CH2OX(174) 8.960000e+10 0.422 0.000
1005. X(1) + SX(413) ⇔ CHOX2(59) + CH2OX(174) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -99.09
S298 (cal/mol*K) = -14.08
G298 (kcal/mol) = -94.89
! Template reaction: Surface_Dissociation ! Flux pairs: SX(413), CHOX2(59); SX(413), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(413)=CHOX2(59)+CH2OX(174) 1.460000e+24 -0.213 12.978
1006. O*(11) + SX(414) ⇔ CH2OX(174) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.8+17.8+17.8+17.8
SurfaceArrhenius(A=(6.596e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.84
S298 (cal/mol*K) = -2.90
G298 (kcal/mol) = -31.98
! Template reaction: Surface_Abstraction ! Flux pairs: SX(414), SX(51); O*(11), CH2OX(174); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction O*(11)+SX(414)=CH2OX(174)+SX(51) 6.596000e+21 0.000 0.000
1007. CHOX2(59) + CH3O2X(47) ⇔ CH2OX(174) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -38.66
S298 (cal/mol*K) = -14.25
G298 (kcal/mol) = -34.41
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), SX(51); CHOX2(59), CH2OX(174); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX2(59)+CH3O2X(47)=CH2OX(174)+SX(51) 2.780000e+21 0.101 4.541
1008. HOCOX(60) + CH3OX(44) ⇔ CH2OX(174) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +16.8+17.3+17.5+17.6
SurfaceArrhenius(A=(4.28216e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -28.91
S298 (cal/mol*K) = -3.03
G298 (kcal/mol) = -28.01
! Template reaction: Surface_Abstraction ! Flux pairs: CH3OX(44), SX(51); HOCOX(60), CH2OX(174); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction HOCOX(60)+CH3OX(44)=CH2OX(174)+SX(51) 4.282158e+21 0.051 2.271
1009. X(1) + SX(415) ⇔ CH2OX(174) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -60.29
S298 (cal/mol*K) = -21.16
G298 (kcal/mol) = -53.98
! Template reaction: Surface_Dissociation ! Flux pairs: SX(415), SX(51); SX(415), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(415)=CH2OX(174)+SX(51) 7.359755e+22 -0.106 6.489
1010. X(1) + SX(416) ⇔ CH2OX(174) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -81.55
S298 (cal/mol*K) = -23.06
G298 (kcal/mol) = -74.68
! Template reaction: Surface_Dissociation ! Flux pairs: SX(416), SX(51); SX(416), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(416)=CH2OX(174)+SX(51) 2.920000e+24 -0.213 12.978
1011. CH2X(61) + CH3O2X(47) ⇔ CH2OX(174) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -30.17
S298 (cal/mol*K) = -8.40
G298 (kcal/mol) = -27.67
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), CH3OX(44); CH2X(61), CH2OX(174); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(61)+CH3O2X(47)=CH2OX(174)+CH3OX(44) 2.780000e+21 0.101 4.541
1012. X(1) + SX(409) ⇔ CH2OX(174) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -0.27
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = 0.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(409), CH3OX(44); SX(409), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(409)=CH2OX(174)+CH3OX(44) 7.359755e+22 -0.106 6.489
1013. CH2OX(174) + CH2OX2(50) ⇔ O*(11) + SX(417) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -11.25
S298 (cal/mol*K) = -2.26
G298 (kcal/mol) = -10.58
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(50), SX(417); CH2OX(174), O*(11); ! Estimated using template [C=*;Donating] for rate rule [C=*;*-O-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2OX(174)+CH2OX2(50)=O*(11)+SX(417) 1.390000e+21 0.101 4.541
1014. CH2OX(174) + CH2OX2(50) ⇔ CH2X(61) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -32.40
S298 (cal/mol*K) = -7.95
G298 (kcal/mol) = -30.03
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX2(50), SX(51); CH2OX(174), CH2X(61); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CH2OX(174)+CH2OX2(50)=CH2X(61)+SX(51) 1.390000e+21 0.101 4.541
1015. X(1) + SX(352) ⇔ CH2OX(174) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -24.54
S298 (cal/mol*K) = -12.32
G298 (kcal/mol) = -20.87
! Template reaction: Surface_Dissociation ! Flux pairs: SX(352), CH2OX2(50); SX(352), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(352)=CH2OX(174)+CH2OX2(50) 7.359755e+22 -0.106 6.489
1016. X(1) + SX(353) ⇔ CH2OX(174) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -40.31
S298 (cal/mol*K) = -9.44
G298 (kcal/mol) = -37.49
! Template reaction: Surface_Dissociation ! Flux pairs: SX(353), CH2OX2(50); SX(353), CH2OX(174); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(353)=CH2OX(174)+CH2OX2(50) 1.460000e+24 -0.213 12.978
1017. CH2OX(174) + CH3X(53) ⇔ CH2X(61) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.0+17.5+17.6+17.7
SurfaceArrhenius(A=(6.42324e+17,'m^2/(mol*s)'), n=0.0505, Ea=(9.5,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.63
S298 (cal/mol*K) = -6.74
G298 (kcal/mol) = -4.62
! Template reaction: Surface_Abstraction ! Flux pairs: CH3X(53), CH3OX(44); CH2OX(174), CH2X(61); ! Estimated using average of templates [Abstracting;*-C-H] + [C=*;*R-H] for rate rule [C=*;*-C-H] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction CH2OX(174)+CH3X(53)=CH2X(61)+CH3OX(44) 6.423238e+21 0.051 2.271
1018. X(1) + SX(408) ⇔ CH2OX(174) + CH3X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+14.0+15.5+16.3
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(86.3863,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation Ea raised from 83.9 to 86.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 20.04
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 19.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(408), CH3X(53); SX(408), CH2OX(174); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation ! Ea raised from 83.9 to 86.4 kJ/mol to match endothermicity of reaction. X(1)+SX(408)=CH2OX(174)+CH3X(53) 7.359755e+22 -0.106 20.647
1020. CH2OX(174) + CH4X(405) ⇔ H*(10) + SX(408) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.4+10.1+12.4+13.5
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(121.703,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = -1.48
S298 (cal/mol*K) = -23.66
G298 (kcal/mol) = 5.57
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*=C] for rate rule [AdsorbateVdW;*=C-2R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CH2OX(174)+CH4X(405)=H*(10)+SX(408) 4.147872e+17 0.937 29.088
1021. CHX(294) + CH3O2X(47) ⇔ CH2OX(174) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -6.21
S298 (cal/mol*K) = -8.37
G298 (kcal/mol) = -3.71
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), CH2OX(174); CHX(294), CH2OX(174); ! Estimated using template [C#*;Donating] for rate rule [C#*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(294)+CH3O2X(47)=CH2OX(174)+CH2OX(174) 8.800000e+22 0.101 10.134
1023. SX(414) ⇔ CH2OX(174) + CH2OX(174) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+9.0+10.1+10.7
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(61.8051,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation Ea raised from 0.0 to 61.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 14.28
S298 (cal/mol*K) = 0.93
G298 (kcal/mol) = 14.01
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(414), CH2OX(174); SX(414), CH2OX(174); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation ! Ea raised from 0.0 to 61.8 kJ/mol to match endothermicity of reaction. SX(414)=CH2OX(174)+CH2OX(174) 8.960000e+10 0.422 14.772
1024. X(1) + CHOX(173) ⇔ OH*(12) + CX(264) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.0+10.2+13.3+14.8
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(178.038,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = 42.55
S298 (cal/mol*K) = 0.33
G298 (kcal/mol) = 42.45
! Template reaction: Surface_Dissociation ! Flux pairs: CHOX(173), CX(264); CHOX(173), OH*(12); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+CHOX(173)=OH*(12)+CX(264) 1.460000e+24 -0.213 42.552
1025. HO2X(178) + CX(264) ⇔ O*(11) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -92.65
S298 (cal/mol*K) = -6.66
G298 (kcal/mol) = -90.66
! Template reaction: Surface_Abstraction ! Flux pairs: HO2X(178), CHOX(173); CX(264), O*(11); ! Estimated using template [C$*;Donating] for rate rule [C$*;*O-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction HO2X(178)+CX(264)=O*(11)+CHOX(173) 2.430000e+21 -0.312 28.418
1026. HOCOX(60) ⇔ O*(11) + CHOX(173) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -8.69
S298 (cal/mol*K) = -0.95
G298 (kcal/mol) = -8.41
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: HOCOX(60), CHOX(173); HOCOX(60), O*(11); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation HOCOX(60)=O*(11)+CHOX(173) 8.960000e+10 0.422 0.000
1027. X(1) + SX(175) ⇔ OH*(12) + CHOX(173) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.2+17.0+17.9+18.3
SurfaceArrhenius(A=(2.92e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Surface_Dissociation""")
H298 (kcal/mol) = -21.75
S298 (cal/mol*K) = -0.08
G298 (kcal/mol) = -21.73
! Template reaction: Surface_Dissociation ! Flux pairs: SX(175), OH*(12); SX(175), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Dissociation X(1)+SX(175)=OH*(12)+CHOX(173) 2.920000e+24 -0.213 12.978
1029. H2O*(13) + CHOX(173) ⇔ H*(10) + SX(175) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.8+7.3+10.4+12.0
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(168.944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 40.38
S298 (cal/mol*K) = -12.72
G298 (kcal/mol) = 44.17
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW H2O*(13)+CHOX(173)=H*(10)+SX(175) 2.073936e+17 0.937 40.379
1030. CX(264) + COOH*(18) ⇔ CO*(14) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*C-OH] Euclidian distance = 3.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.29
S298 (cal/mol*K) = -9.86
G298 (kcal/mol) = -51.35
! Template reaction: Surface_Abstraction ! Flux pairs: COOH*(18), CHOX(173); CX(264), CO*(14); ! Estimated using template [C$*;Donating] for rate rule [C$*;*C-OH] ! Euclidian distance = 3.0 ! family: Surface_Abstraction CX(264)+COOH*(18)=CO*(14)+CHOX(173) 2.430000e+21 -0.312 28.418
1031. SX(418) ⇔ CO*(14) + CHOX(173) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -85.78
S298 (cal/mol*K) = -5.02
G298 (kcal/mol) = -84.29
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(418), CHOX(173); SX(418), CO*(14); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(418)=CO*(14)+CHOX(173) 8.960000e+10 0.422 0.000
1032. CO2*(15) + CHOX(173) ⇔ CX(264) + CHO3X(91) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.0+6.8+10.1+11.7
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(186.869,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW Ea raised from 185.0 to 186.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 44.22
S298 (cal/mol*K) = -5.49
G298 (kcal/mol) = 45.86
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [O=C;*C-R] for rate rule [O=C=O;*C-R] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW ! Ea raised from 185.0 to 186.9 kJ/mol to match endothermicity of reaction. CO2*(15)+CHOX(173)=CX(264)+CHO3X(91) 3.628000e+20 0.000 44.663
1033. CO2*(15) + CHOX(173) ⇔ CX(264) + CHO3X(92) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-9.7-0.9+3.4
SurfaceArrhenius(A=(3.628e+16,'m^2/(mol*s)'), n=0, Ea=(502.691,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 120.15
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = 121.19
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [CO2;*C-R] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Adsorption_Abstraction_vdW CO2*(15)+CHOX(173)=CX(264)+CHO3X(92) 3.628000e+20 0.000 120.146
1034. X(1) + SX(419) ⇔ HCO*(16) + CHOX(173) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -54.03
S298 (cal/mol*K) = -10.72
G298 (kcal/mol) = -50.83
! Template reaction: Surface_Dissociation ! Flux pairs: SX(419), HCO*(16); SX(419), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(419)=HCO*(16)+CHOX(173) 7.359755e+22 -0.106 6.489
1035. O*(11) + SX(419) ⇔ CHOX(173) + HCOO*(17) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -39.38
S298 (cal/mol*K) = -3.59
G298 (kcal/mol) = -38.31
! Template reaction: Surface_Abstraction ! Flux pairs: SX(419), HCOO*(17); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(419)=CHOX(173)+HCOO*(17) 3.298000e+21 0.000 0.000
1036. X(1) + SX(207) ⇔ CHOX(173) + HCOO*(17) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -11.60
S298 (cal/mol*K) = 6.94
G298 (kcal/mol) = -13.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(207), HCOO*(17); SX(207), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(207)=CHOX(173)+HCOO*(17) 1.460000e+24 -0.213 12.978
1037. CO*(14) + SX(175) ⇔ CHOX(173) + COOH*(18) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -10.01
S298 (cal/mol*K) = 9.45
G298 (kcal/mol) = -12.83
! Template reaction: Surface_Abstraction ! Flux pairs: SX(175), COOH*(18); CO*(14), CHOX(173); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CO*(14)+SX(175)=CHOX(173)+COOH*(18) 2.780000e+21 0.101 4.541
1038. X(1) + SX(420) ⇔ CHOX(173) + COOH*(18) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -32.14
S298 (cal/mol*K) = 0.43
G298 (kcal/mol) = -32.27
! Template reaction: Surface_Dissociation ! Flux pairs: SX(420), COOH*(18); SX(420), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(420)=CHOX(173)+COOH*(18) 7.359755e+22 -0.106 6.489
1040. CHOX(173) + CH2O*(19) ⇔ H*(10) + SX(419) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.4+5.5+9.2+11.1
SurfaceArrhenius(A=(2.07394e+13,'m^2/(mol*s)'), n=0.936633, Ea=(203.218,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 48.57
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = 49.83
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction_vdW CHOX(173)+CH2O*(19)=H*(10)+SX(419) 2.073936e+17 0.937 48.570
1041. CHOX(173) + CH2O*(19) ⇔ CX(264) + CH3O2*(21) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -2.6+6.8+10.0+11.5
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(180.644,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [O=C;*C-R] Euclidian distance = 0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 43.18
S298 (cal/mol*K) = -10.63
G298 (kcal/mol) = 46.34
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using an average for rate rule [O=C;*C-R] ! Euclidian distance = 0 ! family: Surface_Adsorption_Abstraction_vdW CHOX(173)+CH2O*(19)=CX(264)+CH3O2*(21) 1.814000e+20 0.000 43.175
1042. CHOX(173) + CH2O*(19) ⇔ CX(264) + CH3O2X(46) Surface_Adsorption_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.6-7.7+0.3+4.3
SurfaceArrhenius(A=(1.814e+16,'m^2/(mol*s)'), n=0, Ea=(458.308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] Euclidian distance = 3.0 family: Surface_Adsorption_Abstraction_vdW""")
H298 (kcal/mol) = 109.54
S298 (cal/mol*K) = -11.67
G298 (kcal/mol) = 113.02
! Template reaction: Surface_Adsorption_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C-R] for rate rule [2R-C=O;*C-R] ! Euclidian distance = 3.0 ! family: Surface_Adsorption_Abstraction_vdW CHOX(173)+CH2O*(19)=CX(264)+CH3O2X(46) 1.814000e+20 0.000 109.538
1043. O*(11) + SX(421) ⇔ CHOX(173) + CH3O*(20) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -44.13
S298 (cal/mol*K) = -2.36
G298 (kcal/mol) = -43.42
! Template reaction: Surface_Abstraction ! Flux pairs: SX(421), CH3O*(20); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(421)=CHOX(173)+CH3O*(20) 3.298000e+21 0.000 0.000
1044. X(1) + SX(401) ⇔ CHOX(173) + CH3O*(20) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -25.66
S298 (cal/mol*K) = -0.96
G298 (kcal/mol) = -25.38
! Template reaction: Surface_Dissociation ! Flux pairs: SX(401), CH3O*(20); SX(401), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(401)=CHOX(173)+CH3O*(20) 1.460000e+24 -0.213 12.978
1045. O*(11) + SX(422) ⇔ CHOX(173) + CH3O2*(21) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.54
S298 (cal/mol*K) = 0.88
G298 (kcal/mol) = -42.80
! Template reaction: Surface_Abstraction ! Flux pairs: SX(422), CH3O2*(21); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(422)=CHOX(173)+CH3O2*(21) 3.298000e+21 0.000 0.000
1046. X(1) + SX(368) ⇔ CHOX(173) + CH3O2*(21) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -17.66
S298 (cal/mol*K) = 7.38
G298 (kcal/mol) = -19.85
! Template reaction: Surface_Dissociation ! Flux pairs: SX(368), CH3O2*(21); SX(368), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(368)=CHOX(173)+CH3O2*(21) 1.460000e+24 -0.213 12.978
1047. CHOX(173) + CH3OH*(22) ⇔ OH*(12) + SX(421) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+2.8+7.4+9.8
SurfaceArrhenius(A=(1.46646e+13,'m^2/(mol*s)'), n=1.0129, Ea=(256.58,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] Euclidian distance = 2.23606797749979 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 61.32
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = 62.60
! Template reaction: Surface_Abstraction_vdW ! Estimated using average of templates [O-R;*C] + [O-C;Adsorbate1] for rate rule [O-C-3R;*#C] ! Euclidian distance = 2.23606797749979 ! family: Surface_Abstraction_vdW CHOX(173)+CH3OH*(22)=OH*(12)+SX(421) 1.466465e+17 1.013 61.324
1049. CHOX(173) + CH3OH*(22) ⇔ SX(175) + CH3X(53) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+11.1+14.0+15.5
SurfaceArrhenius(A=(1.405e+20,'m^2/(mol*s)'), n=-0.101, Ea=(166.61,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] Euclidian distance = 2.8284271247461903 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.82
S298 (cal/mol*K) = -5.63
G298 (kcal/mol) = 41.50
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [C-R;Adsorbate1] for rate rule [C-OH;*#C] ! Euclidian distance = 2.8284271247461903 ! family: Surface_Abstraction_vdW CHOX(173)+CH3OH*(22)=SX(175)+CH3X(53) 1.405000e+24 -0.101 39.821
1051. CHOX(173) + CH3OH*(22) ⇔ H*(10) + SX(422) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+2.8+7.5+9.8
SurfaceArrhenius(A=(3.1109e+13,'m^2/(mol*s)'), n=0.936633, Ea=(258.051,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 3.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 61.68
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = 61.94
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 3.0 ! family: Surface_Abstraction_vdW CHOX(173)+CH3OH*(22)=H*(10)+SX(422) 3.110904e+17 0.937 61.676
1052. CHOX(173) + CH3OH*(22) ⇔ H*(10) + SX(401) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+7.2+10.2+11.8
SurfaceArrhenius(A=(1.03697e+13,'m^2/(mol*s)'), n=0.936633, Ea=(165.029,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 39.44
S298 (cal/mol*K) = -10.09
G298 (kcal/mol) = 42.45
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! family: Surface_Abstraction_vdW CHOX(173)+CH3OH*(22)=H*(10)+SX(401) 1.036968e+17 0.937 39.443
1053. O*(11) + SX(418) ⇔ CO2X(49) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -119.59
S298 (cal/mol*K) = -12.42
G298 (kcal/mol) = -115.89
! Template reaction: Surface_Abstraction ! Flux pairs: SX(418), CO2X(49); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(418)=CO2X(49)+CHOX(173) 3.298000e+21 0.000 0.000
1054. CO*(14) + HOCOX(60) ⇔ CO2X(49) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -42.50
S298 (cal/mol*K) = -8.35
G298 (kcal/mol) = -40.01
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), CO2X(49); CO*(14), CHOX(173); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CO*(14)+HOCOX(60)=CO2X(49)+CHOX(173) 1.390000e+21 0.101 4.541
1055. X(1) + SX(423) ⇔ CO2X(49) + CHOX(173) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -107.49
S298 (cal/mol*K) = -22.73
G298 (kcal/mol) = -100.72
! Template reaction: Surface_Dissociation ! Flux pairs: SX(423), CO2X(49); SX(423), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(423)=CO2X(49)+CHOX(173) 7.359755e+22 -0.106 6.489
1056. X(1) + SX(424) ⇔ CO2X(49) + CHOX(173) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -120.82
S298 (cal/mol*K) = -14.14
G298 (kcal/mol) = -116.60
! Template reaction: Surface_Dissociation ! Flux pairs: SX(424), CO2X(49); SX(424), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(424)=CO2X(49)+CHOX(173) 1.460000e+24 -0.213 12.978
1058. CX(264) + HOCOX(60) ⇔ COX(58) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.97
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -53.60
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), CHOX(173); CX(264), COX(58); ! Estimated using template [C$*;Donating] for rate rule [C$*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CX(264)+HOCOX(60)=COX(58)+CHOX(173) 2.430000e+21 -0.312 28.418 DUPLICATE
1059. O*(11) + SX(425) ⇔ COX(58) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -147.59
S298 (cal/mol*K) = -15.28
G298 (kcal/mol) = -143.04
! Template reaction: Surface_Abstraction ! Flux pairs: SX(425), COX(58); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(425)=COX(58)+CHOX(173) 3.298000e+21 0.000 0.000
1060. CX(264) + HOCOX(60) ⇔ COX(58) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.1+10.2+12.3+13.3
SurfaceArrhenius(A=(2.43e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -54.97
S298 (cal/mol*K) = -4.61
G298 (kcal/mol) = -53.60
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), COX(58); CX(264), CHOX(173); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CX(264)+HOCOX(60)=COX(58)+CHOX(173) 2.430000e+21 -0.312 28.418 DUPLICATE
1061. SX(426) ⇔ COX(58) + CHOX(173) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -251.76
S298 (cal/mol*K) = -22.56
G298 (kcal/mol) = -245.04
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(426), CHOX(173); SX(426), COX(58); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(426)=COX(58)+CHOX(173) 8.960000e+10 0.422 0.000
1062. X(1) + SX(427) ⇔ COX(58) + CHOX(173) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -218.68
S298 (cal/mol*K) = 20.43
G298 (kcal/mol) = -224.77
! Template reaction: Surface_Dissociation ! Flux pairs: SX(427), COX(58); SX(427), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(427)=COX(58)+CHOX(173) 1.460000e+24 -0.213 12.978
1063. CHOX(173) + CHOX2(59) ⇔ CX(264) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*#C-OH] Euclidian distance = 4.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -4.39
S298 (cal/mol*K) = -2.60
G298 (kcal/mol) = -3.62
! Template reaction: Surface_Abstraction ! Flux pairs: CHOX(173), SX(51); CHOX2(59), CX(264); ! Estimated using template [C=*;Donating] for rate rule [C=*;*#C-OH] ! Euclidian distance = 4.0 ! family: Surface_Abstraction CHOX(173)+CHOX2(59)=CX(264)+SX(51) 1.390000e+21 0.101 4.541
1064. O*(11) + SX(428) ⇔ CHOX(173) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.98
S298 (cal/mol*K) = -3.15
G298 (kcal/mol) = -55.04
! Template reaction: Surface_Abstraction ! Flux pairs: SX(428), CHOX2(59); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(428)=CHOX(173)+CHOX2(59) 3.298000e+21 0.000 0.000
1065. CHX(294) + HOCOX(60) ⇔ CHOX(173) + CHOX2(59) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.5+16.7+17.5+17.9
SurfaceArrhenius(A=(4.4e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.36
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -23.69
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), CHOX2(59); CHX(294), CHOX(173); ! Estimated using template [C#*;Donating] for rate rule [C#*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction CHX(294)+HOCOX(60)=CHOX(173)+CHOX2(59) 4.400000e+22 0.101 10.134
1066. SX(429) ⇔ CHOX(173) + CHOX2(59) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -172.10
S298 (cal/mol*K) = -18.72
G298 (kcal/mol) = -166.52
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(429), CHOX(173); SX(429), CHOX2(59); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(429)=CHOX(173)+CHOX2(59) 8.960000e+10 0.422 0.000
1067. X(1) + SX(430) ⇔ CHOX(173) + CHOX2(59) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -172.98
S298 (cal/mol*K) = -12.81
G298 (kcal/mol) = -169.17
! Template reaction: Surface_Dissociation ! Flux pairs: SX(430), CHOX2(59); SX(430), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(430)=CHOX(173)+CHOX2(59) 1.460000e+24 -0.213 12.978
1068. O*(11) + SX(431) ⇔ CHOX(173) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -99.23
S298 (cal/mol*K) = -14.73
G298 (kcal/mol) = -94.84
! Template reaction: Surface_Abstraction ! Flux pairs: SX(431), SX(51); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(431)=CHOX(173)+SX(51) 3.298000e+21 0.000 0.000
1069. CHOX2(59) + SX(175) ⇔ CHOX(173) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -68.69
S298 (cal/mol*K) = -3.01
G298 (kcal/mol) = -67.80
! Template reaction: Surface_Abstraction ! Flux pairs: SX(175), SX(51); CHOX2(59), CHOX(173); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHOX2(59)+SX(175)=CHOX(173)+SX(51) 2.780000e+21 0.101 4.541
1070. HOCOX(60) + CH2OX(174) ⇔ CHOX(173) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.82
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -54.39
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), SX(51); CH2OX(174), CHOX(173); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction HOCOX(60)+CH2OX(174)=CHOX(173)+SX(51) 1.390000e+21 0.101 4.541 DUPLICATE
1071. HOCOX(60) + CH2OX(174) ⇔ CHOX(173) + SX(51) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.82
S298 (cal/mol*K) = -4.78
G298 (kcal/mol) = -54.39
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(174), SX(51); HOCOX(60), CHOX(173); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOX(60)+CH2OX(174)=CHOX(173)+SX(51) 1.390000e+21 0.101 4.541 DUPLICATE
1072. X(1) + SX(432) ⇔ CHOX(173) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -123.67
S298 (cal/mol*K) = -23.92
G298 (kcal/mol) = -116.54
! Template reaction: Surface_Dissociation ! Flux pairs: SX(432), SX(51); SX(432), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(432)=CHOX(173)+SX(51) 7.359755e+22 -0.106 6.489
1073. X(1) + SX(433) ⇔ CHOX(173) + SX(51) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -111.59
S298 (cal/mol*K) = -13.20
G298 (kcal/mol) = -107.66
! Template reaction: Surface_Dissociation ! Flux pairs: SX(433), SX(51); SX(433), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(433)=CHOX(173)+SX(51) 1.460000e+24 -0.213 12.978
1074. CH2X(61) + SX(175) ⇔ CHOX(173) + CH3OX(44) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+16.8+17.1+17.3
SurfaceArrhenius(A=(2.78e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -60.21
S298 (cal/mol*K) = 2.84
G298 (kcal/mol) = -61.05
! Template reaction: Surface_Abstraction ! Flux pairs: SX(175), CH3OX(44); CH2X(61), CHOX(173); ! Estimated using template [C=*;Donating] for rate rule [C=*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CH2X(61)+SX(175)=CHOX(173)+CH3OX(44) 2.780000e+21 0.101 4.541
1075. X(1) + SX(422) ⇔ CHOX(173) + CH3OX(44) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -61.58
S298 (cal/mol*K) = -9.94
G298 (kcal/mol) = -58.62
! Template reaction: Surface_Dissociation ! Flux pairs: SX(422), CH3OX(44); SX(422), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(422)=CHOX(173)+CH3OX(44) 7.359755e+22 -0.106 6.489
1076. O*(11) + SX(434) ⇔ CHOX(173) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +17.5+17.5+17.5+17.5
SurfaceArrhenius(A=(3.298e+17,'m^2/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O;Donating] for rate rule [O;*C-C] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -55.61
S298 (cal/mol*K) = -3.75
G298 (kcal/mol) = -54.49
! Template reaction: Surface_Abstraction ! Flux pairs: SX(434), CH2OX2(50); O*(11), CHOX(173); ! Estimated using template [O;Donating] for rate rule [O;*C-C] ! Euclidian distance = 2.0 ! family: Surface_Abstraction O*(11)+SX(434)=CHOX(173)+CH2OX2(50) 3.298000e+21 0.000 0.000
1077. HOCOX(60) + CH2X(61) ⇔ CHOX(173) + CH2OX2(50) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] Euclidian distance = 1.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -23.42
S298 (cal/mol*K) = 3.17
G298 (kcal/mol) = -24.36
! Template reaction: Surface_Abstraction ! Flux pairs: HOCOX(60), CH2OX2(50); CH2X(61), CHOX(173); ! Estimated using template [C=*;Donating] for rate rule [C=*;*R-O] ! Euclidian distance = 1.0 ! family: Surface_Abstraction HOCOX(60)+CH2X(61)=CHOX(173)+CH2OX2(50) 1.390000e+21 0.101 4.541
1078. X(1) + SX(435) ⇔ CHOX(173) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -87.93
S298 (cal/mol*K) = -15.09
G298 (kcal/mol) = -83.43
! Template reaction: Surface_Dissociation ! Flux pairs: SX(435), CH2OX2(50); SX(435), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(435)=CHOX(173)+CH2OX2(50) 7.359755e+22 -0.106 6.489
1079. X(1) + SX(436) ⇔ CHOX(173) + CH2OX2(50) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +13.9+16.7+17.6+18.0
SurfaceArrhenius(A=(1.46e+20,'m^2/(mol*s)'), n=-0.213, Ea=(54.3,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""From training reaction 4 used for C-O;VacantSite Exact match found for rate rule [C-O;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -73.31
S298 (cal/mol*K) = -6.57
G298 (kcal/mol) = -71.35
! Template reaction: Surface_Dissociation ! Flux pairs: SX(436), CH2OX2(50); SX(436), CHOX(173); ! From training reaction 4 used for C-O;VacantSite ! Exact match found for rate rule [C-O;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(436)=CHOX(173)+CH2OX2(50) 1.460000e+24 -0.213 12.978
1080. CH2X(61) + CH2OX(174) ⇔ CHOX(173) + CH3X(53) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.4+16.5+16.8+17.0
SurfaceArrhenius(A=(1.39e+17,'m^2/(mol*s)'), n=0.101, Ea=(19,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] Euclidian distance = 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -20.27
S298 (cal/mol*K) = 4.99
G298 (kcal/mol) = -21.76
! Template reaction: Surface_Abstraction ! Flux pairs: CH2OX(174), CH3X(53); CH2X(61), CHOX(173); ! Estimated using template [C=*;*R-H] for rate rule [C=*;*=C-H] ! Euclidian distance = 2.0 ! family: Surface_Abstraction CH2X(61)+CH2OX(174)=CHOX(173)+CH3X(53) 1.390000e+21 0.101 4.541
1081. X(1) + SX(421) ⇔ CHOX(173) + CH3X(53) Surface_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +15.7+17.1+17.6+17.8
SurfaceArrhenius(A=(7.35976e+18,'m^2/(mol*s)'), n=-0.1065, Ea=(27.15,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C;VacantSite] Euclidian distance = 0 family: Surface_Dissociation""")
H298 (kcal/mol) = -43.25
S298 (cal/mol*K) = -1.44
G298 (kcal/mol) = -42.82
! Template reaction: Surface_Dissociation ! Flux pairs: SX(421), CH3X(53); SX(421), CHOX(173); ! Estimated using an average for rate rule [C;VacantSite] ! Euclidian distance = 0 ! family: Surface_Dissociation X(1)+SX(421)=CHOX(173)+CH3X(53) 7.359755e+22 -0.106 6.489
1083. CHOX(173) + CH4X(405) ⇔ H*(10) + SX(421) Surface_Abstraction_vdW
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.9+2.9+7.6+10.0
SurfaceArrhenius(A=(4.14787e+13,'m^2/(mol*s)'), n=0.936633, Ea=(258.633,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Surface_Abstraction_vdW""")
H298 (kcal/mol) = 61.81
S298 (cal/mol*K) = -21.29
G298 (kcal/mol) = 68.16
! Template reaction: Surface_Abstraction_vdW ! Estimated using template [AdsorbateVdW;*C] for rate rule [AdsorbateVdW;*#C] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Surface_Abstraction_vdW CHOX(173)+CH4X(405)=H*(10)+SX(421) 4.147872e+17 0.937 61.815
1084. CX(264) + CH3O2X(47) ⇔ CHOX(173) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -34.27
S298 (cal/mol*K) = -11.66
G298 (kcal/mol) = -30.80
! Template reaction: Surface_Abstraction ! Flux pairs: CH3O2X(47), CHOX(173); CX(264), CH2OX(174); ! Estimated using template [C$*;Donating] for rate rule [C$*;*-C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(264)+CH3O2X(47)=CHOX(173)+CH2OX(174) 4.860000e+21 -0.312 28.418
1085. CHX(294) + SX(175) ⇔ CHOX(173) + CH2OX(174) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +14.8+17.0+17.8+18.2
SurfaceArrhenius(A=(8.8e+18,'m^2/(mol*s)'), n=0.101, Ea=(42.4,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -36.24
S298 (cal/mol*K) = 2.87
G298 (kcal/mol) = -37.10
! Template reaction: Surface_Abstraction ! Flux pairs: SX(175), CH2OX(174); CHX(294), CHOX(173); ! Estimated using template [C#*;Donating] for rate rule [C#*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CHX(294)+SX(175)=CHOX(173)+CH2OX(174) 8.800000e+22 0.101 10.134
1086. SX(431) ⇔ CHOX(173) + CH2OX(174) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -52.10
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -48.85
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(431), CHOX(173); SX(431), CH2OX(174); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(431)=CHOX(173)+CH2OX(174) 8.960000e+10 0.422 0.000
1087. CX(264) + SX(175) ⇔ CHOX(173) + CHOX(173) Surface_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.4+10.5+12.6+13.6
SurfaceArrhenius(A=(4.86e+17,'m^2/(mol*s)'), n=-0.312, Ea=(118.9,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2000,'K'), comment="""Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] Euclidian distance = 4.0 Multiplied by reaction path degeneracy 2.0 family: Surface_Abstraction""")
H298 (kcal/mol) = -64.30
S298 (cal/mol*K) = -0.42
G298 (kcal/mol) = -64.18
! Template reaction: Surface_Abstraction ! Flux pairs: SX(175), CHOX(173); CX(264), CHOX(173); ! Estimated using template [C$*;Donating] for rate rule [C$*;*=C-OH] ! Euclidian distance = 4.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Surface_Abstraction CX(264)+SX(175)=CHOX(173)+CHOX(173) 4.860000e+21 -0.312 28.418
1088. SX(437) ⇔ CHOX(173) + CHOX(173) Surface_Bidentate_Dissociation
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.1+12.2+12.3+12.3
SurfaceArrhenius(A=(8.96e+10,'1/s'), n=0.422, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Combined] Euclidian distance = 0 family: Surface_Bidentate_Dissociation""")
H298 (kcal/mol) = -67.72
S298 (cal/mol*K) = -5.80
G298 (kcal/mol) = -65.99
! Template reaction: Surface_Bidentate_Dissociation ! Flux pairs: SX(437), CHOX(173); SX(437), CHOX(173); ! Exact match found for rate rule [Combined] ! Euclidian distance = 0 ! family: Surface_Bidentate_Dissociation SX(437)=CHOX(173)+CHOX(173) 8.960000e+10 0.422 0.000
1089. H(23) + CO(438) ⇔ HCO(31) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;Birad] Euclidian distance = 0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -149.21
S298 (cal/mol*K) = -30.61
G298 (kcal/mol) = -140.09
! Template reaction: Birad_R_Recombination ! Flux pairs: H(23), HCO(31); CO(438), HCO(31); ! Estimated using an average for rate rule [H_rad;Birad] ! Euclidian distance = 0 ! family: Birad_R_Recombination H(23)+CO(438)=HCO(31) 1.000000e+13 0.000 0.000
1091. H(23) + CH2O(439) ⇔ H2(2) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.6+7.7
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -93.91
S298 (cal/mol*K) = -2.30
G298 (kcal/mol) = -93.23
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); CH2O(439), HCO(31); ! Estimated using an average for rate rule [H_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+CH2O(439)=H2(2)+HCO(31) 4.800000e+08 1.500 -0.890
1092. CO(438) + HCO(31) ⇔ CO(3) + HCO(31) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;HCO] for rate rule [CO_birad_triplet;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -133.44
S298 (cal/mol*K) = -8.20
G298 (kcal/mol) = -130.99
! Template reaction: CO_Disproportionation ! Flux pairs: CO(438), HCO(31); HCO(31), CO(3); ! Estimated using template [Y_1centerbirad;HCO] for rate rule [CO_birad_triplet;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation CO(438)+HCO(31)=CO(3)+HCO(31) 3.010000e+13 0.000 0.000
1094. CO(438) + HOCO(34) ⇔ CO2(4) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(163881,'m^3/(mol*s)'), n=0.5625, Ea=(-0.56484,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] Euclidian distance = 1.4142135623730951 family: Disproportionation""")
H298 (kcal/mol) = -147.23
S298 (cal/mol*K) = -12.37
G298 (kcal/mol) = -143.54
! Template reaction: Disproportionation ! Flux pairs: CO(438), HCO(31); HOCO(34), CO2(4); ! Estimated using template [Y_1centerbirad;O_Rrad] for rate rule [CO_birad_triplet;O_COrad] ! Euclidian distance = 1.4142135623730951 ! family: Disproportionation CO(438)+HOCO(34)=CO2(4)+HCO(31) 1.638813e+11 0.562 -0.135
1095. CO(438) + CHO2(33) ⇔ CO2(4) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+7.0+7.1
Arrhenius(A=(69256.1,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] Euclidian distance = 2.23606797749979 family: Disproportionation""")
H298 (kcal/mol) = -160.67
S298 (cal/mol*K) = -13.27
G298 (kcal/mol) = -156.71
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;COpri_Orad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation CO(438)+CHO2(33)=CO2(4)+HCO(31) 6.925605e+10 0.677 -0.234
1096. CO2(4) + HCO(31) ⇔ C2HO3(441) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.8+1.1+2.7+3.6
Arrhenius(A=(1.04e+12,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 18.70
S298 (cal/mol*K) = -25.70
G298 (kcal/mol) = 26.36
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), C2HO3(441); CO2(4), C2HO3(441); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd-O2d;CO_pri_rad] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond CO2(4)+HCO(31)=C2HO3(441) 1.040000e+12 0.000 22.450
1097. CO2(4) + HCO(31) ⇔ C2HO3(442) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.0-2.1+0.5+1.8
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(150.316,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 146.3 to 150.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 34.98
S298 (cal/mol*K) = -27.89
G298 (kcal/mol) = 43.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), C2HO3(442); CO2(4), C2HO3(442); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [CO2;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 146.3 to 150.3 kJ/mol to match endothermicity of reaction. CO2(4)+HCO(31)=C2HO3(442) 5.200000e+11 0.000 35.926
1098. OH(26) + CH2O(439) ⇔ H2O(5) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -108.47
S298 (cal/mol*K) = -4.99
G298 (kcal/mol) = -106.98
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); CH2O(439), HCO(31); ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+CH2O(439)=H2O(5)+HCO(31) 2.400000e+06 2.000 -1.190
1099. OH(26) + CH2O(6) ⇔ H2O(5) + HCO(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+7.2+7.3+7.5
Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Matched reaction 367 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training This reaction matched rate rule [O_pri;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -30.34
S298 (cal/mol*K) = 1.11
G298 (kcal/mol) = -30.67
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); OH(26), H2O(5); ! Matched reaction 367 OH_p23 + CH2O <=> H2O + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [O_pri;CO_pri_rad] ! family: H_Abstraction OH(26)+CH2O(6)=H2O(5)+HCO(31) 3.440000e+09 1.180 -0.450
1100. HCO(31) + CH2O(439) ⇔ HCO(31) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.13
S298 (cal/mol*K) = -6.09
G298 (kcal/mol) = -76.31
! Template reaction: Disproportionation ! Flux pairs: HCO(31), HCO(31); CH2O(439), CH2O(6); ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+CH2O(439)=HCO(31)+CH2O(6) 3.316444e+10 0.964 -0.570
1101. CO(438) + CH2OH(38) ⇔ HCO(31) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -119.57
S298 (cal/mol*K) = -9.14
G298 (kcal/mol) = -116.84
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(438)+CH2OH(38)=HCO(31)+CH2O(6) 1.045868e+13 0.000 0.000
1102. CO(438) + CH3O(37) ⇔ HCO(31) + CH2O(6) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.9+8.0+8.1
Arrhenius(A=(368035,'m^3/(mol*s)'), n=0.75, Ea=(-1.86188,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 3.0 family: Disproportionation""")
H298 (kcal/mol) = -128.27
S298 (cal/mol*K) = -5.43
G298 (kcal/mol) = -126.65
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;Cmethyl_Rrad] for rate rule [CO_birad_triplet;Cmethyl_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 3.0 ! family: Disproportionation CO(438)+CH3O(37)=HCO(31)+CH2O(6) 3.680353e+11 0.750 -0.445
1103. HCO(31) + CH2O(6) ⇔ C2H3O2(42) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.6+3.1+4.5+5.2
Arrhenius(A=(34.808,'m^3/(mol*s)'), n=1.585, Ea=(60.9818,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.98
S298 (cal/mol*K) = -34.32
G298 (kcal/mol) = -10.75
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), C2H3O2(42); CH2O(6), C2H3O2(42); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-HH;YJ] for rate rule [Od_CO-HH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+CH2O(6)=C2H3O2(42) 3.480805e+07 1.585 14.575
1104. HCO(31) + CH2O(6) ⇔ S(443) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training This reaction matched rate rule [CO-HH_O;CO_pri_rad] family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.98
S298 (cal/mol*K) = -34.35
G298 (kcal/mol) = 8.25
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(443); CH2O(6), S(443); ! Matched reaction 2757 CHO + CH2O <=> C2H3O2 in R_Addition_MultipleBond/training ! This reaction matched rate rule [CO-HH_O;CO_pri_rad] ! family: R_Addition_MultipleBond HCO(31)+CH2O(6)=S(443) 5.200000e+11 0.000 22.450
1105. HOCO(34) + CH2O(439) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -88.46
S298 (cal/mol*K) = -6.82
G298 (kcal/mol) = -86.43
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), HCO(31); CH2O(439), HCOOH(7); ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(34)+CH2O(439)=HCO(31)+HCOOH(7) 1.810000e+14 0.000 0.000
1106. CHO2(33) + CH2O(439) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -101.90
S298 (cal/mol*K) = -7.72
G298 (kcal/mol) = -99.60
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+CH2O(439)=HCO(31)+HCOOH(7) 5.800000e+04 2.690 -1.600
1107. CO(438) + CH3O2(62) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2.09174e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -140.52
S298 (cal/mol*K) = -10.59
G298 (kcal/mol) = -137.37
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(438)+CH3O2(62)=HCO(31)+HCOOH(7) 2.091736e+13 0.000 0.000
1108. CO(438) + HOCH2O(45) ⇔ HCO(31) + HCOOH(7) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -147.00
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -144.58
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(438)+HOCH2O(45)=HCO(31)+HCOOH(7) 3.620000e+12 0.000 0.000
1109. CHO2(33) + CH2O(6) ⇔ HCO(31) + HCOOH(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.7+2.1+3.7+4.8
Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(38.5807,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using template [CO_pri;O_rad/OneDe] for rate rule [CO_pri;O_rad/OneDeC] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.77
S298 (cal/mol*K) = -1.63
G298 (kcal/mol) = -23.28
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CHO2(33), HCOOH(7); ! Estimated using template [CO_pri;O_rad/OneDe] for rate rule [CO_pri;O_rad/OneDeC] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO2(33)+CH2O(6)=HCO(31)+HCOOH(7) 1.420000e-07 5.640 9.221
1110. HOCO(34) + CH2O(6) ⇔ HCO(31) + HCOOH(7) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.33
S298 (cal/mol*K) = -0.73
G298 (kcal/mol) = -10.11
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); HOCO(34), HCOOH(7); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HOCO(34)+CH2O(6)=HCO(31)+HCOOH(7) 1.810000e+11 0.000 12.920
1111. HCO(31) + HCOOH(7) ⇔ S(444) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.6+5.3
Arrhenius(A=(45607,'m^3/(mol*s)'), n=0.695, Ea=(64.9085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -4.73
S298 (cal/mol*K) = -33.34
G298 (kcal/mol) = 5.21
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(444); HCOOH(7), S(444); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOH(7)=S(444) 4.560702e+10 0.695 15.514
1112. HCO(31) + HCOOH(7) ⇔ S(445) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 14.05
S298 (cal/mol*K) = -27.15
G298 (kcal/mol) = 22.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(445); HCOOH(7), S(445); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOH(7)=S(445) 5.200000e+11 0.000 22.450
1113. CH2O(439) + CH2OH(38) ⇔ HCO(31) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.20
S298 (cal/mol*K) = -6.89
G298 (kcal/mol) = -84.15
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); CH2O(439), HCO(31); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(439)+CH2OH(38)=HCO(31)+CH3OH(8) 1.127852e+12 0.000 0.000
1114. CH2O(439) + CH3O(37) ⇔ HCO(31) + CH3OH(8) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -94.90
S298 (cal/mol*K) = -3.18
G298 (kcal/mol) = -93.95
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH2O(439)+CH3O(37)=HCO(31)+CH3OH(8) 2.900000e+04 2.690 -1.600
1115. CH2O(6) + CH3O(37) ⇔ HCO(31) + CH3OH(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.7+4.4+4.6+4.7
Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training This reaction matched rate rule [O/H/NonDeC;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = -16.77
S298 (cal/mol*K) = 2.91
G298 (kcal/mol) = -17.64
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH3O(37), CH3OH(8); ! Matched reaction 368 CH2O + CH3O-2 <=> CH4O-2 + HCO_r3 in H_Abstraction/training ! This reaction matched rate rule [O/H/NonDeC;CO_pri_rad] ! family: H_Abstraction CH2O(6)+CH3O(37)=HCO(31)+CH3OH(8) 1.020000e+11 0.000 2.980
1116. CH2O(6) + CH2OH(38) ⇔ HCO(31) + CH3OH(8) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.07
S298 (cal/mol*K) = -0.80
G298 (kcal/mol) = -7.83
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH2OH(38), CH3OH(8); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+CH2OH(38)=HCO(31)+CH3OH(8) 1.298364e+01 3.380 9.040
1117. CH2O(439) + C2H3O2(42) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -90.15
S298 (cal/mol*K) = -7.23
G298 (kcal/mol) = -87.99
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), HCO(31); CH2O(439), HCOOCH3(9); ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(439)+C2H3O2(42)=HCO(31)+HCOOCH3(9) 1.127852e+12 0.000 0.000
1118. CH2O(439) + CH3OCO(43) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -89.79
S298 (cal/mol*K) = -7.61
G298 (kcal/mol) = -87.52
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation CH2O(439)+CH3OCO(43)=HCO(31)+HCOOCH3(9) 1.810000e+14 0.000 0.000
1119. CO(438) + C2H5O2(63) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -138.89
S298 (cal/mol*K) = -7.79
G298 (kcal/mol) = -136.57
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(438)+C2H5O2(63)=HCO(31)+HCOOCH3(9) 1.045868e+13 0.000 0.000
1120. CO(438) + C2H5O2(64) ⇔ HCO(31) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.6+6.6+6.6
Arrhenius(A=(3.62e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -147.54
S298 (cal/mol*K) = -8.34
G298 (kcal/mol) = -145.06
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;C/H2/Nd_Rrad] for rate rule [CO_birad_triplet;C/H2/Nd_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(438)+C2H5O2(64)=HCO(31)+HCOOCH3(9) 3.620000e+12 0.000 0.000
1121. CH2O(6) + C2H3O2(42) ⇔ HCO(31) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.3+3.3+4.5+5.3
Arrhenius(A=(1.29836e-05,'m^3/(mol*s)'), n=3.38, Ea=(37.8233,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.02
S298 (cal/mol*K) = -1.14
G298 (kcal/mol) = -11.68
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); C2H3O2(42), HCOOCH3(9); ! Estimated using template [CO_pri;C_pri_rad] for rate rule [CO_pri;C_rad/H2/O] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+C2H3O2(42)=HCO(31)+HCOOCH3(9) 1.298364e+01 3.380 9.040
1122. CH2O(6) + CH3OCO(43) ⇔ HCO(31) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.66
S298 (cal/mol*K) = -1.52
G298 (kcal/mol) = -11.21
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CH3OCO(43), HCOOCH3(9); ! Estimated using an average for rate rule [CO_pri;CO_rad/NonDe] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2O(6)+CH3OCO(43)=HCO(31)+HCOOCH3(9) 1.810000e+11 0.000 12.920
1123. HCO(31) + HCOOCH3(9) ⇔ S(446) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.2+3.4+4.6+5.3
Arrhenius(A=(45607,'m^3/(mol*s)'), n=0.695, Ea=(64.9085,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] Euclidian distance = 3.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -3.92
S298 (cal/mol*K) = -35.33
G298 (kcal/mol) = 6.61
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(446); HCOOCH3(9), S(446); ! Estimated using average of templates [R_R;CO_pri_rad] + [Od_CO-NdH;YJ] for rate rule [Od_CO-NdH;CO_pri_rad] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOCH3(9)=S(446) 4.560702e+10 0.695 15.514
1124. HCO(31) + HCOOCH3(9) ⇔ S(447) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 14.86
S298 (cal/mol*K) = -29.14
G298 (kcal/mol) = 23.54
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(447); HCOOCH3(9), S(447); ! Estimated using template [CO_O;CO_pri_rad] for rate rule [CO-NdH_O;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(31)+HCOOCH3(9)=S(447) 5.200000e+11 0.000 22.450
1125. CH2O(439) + CH3(36) ⇔ HCO(31) + CH4(39) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -94.77
S298 (cal/mol*K) = -8.12
G298 (kcal/mol) = -92.35
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); CH2O(439), HCO(31); ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2O(439)+CH3(36)=HCO(31)+CH4(39) 6.076685e+06 1.928 -1.140
1126. HCO(31) + CH4(39) ⇔ CH2O(6) + CH3(36) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.4-1.1+1.9+3.5
Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Matched reaction 318 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training This reaction matched rate rule [C_methane;CO_pri_rad] family: H_Abstraction""")
H298 (kcal/mol) = 16.64
S298 (cal/mol*K) = 2.03
G298 (kcal/mol) = 16.04
! Template reaction: H_Abstraction ! Flux pairs: HCO(31), CH2O(6); CH4(39), CH3(36); ! Matched reaction 318 HCO_r3 + CH4b <=> CH2O + CH3_p1 in H_Abstraction/training ! This reaction matched rate rule [C_methane;CO_pri_rad] ! family: H_Abstraction HCO(31)+CH4(39)=CH2O(6)+CH3(36) 7.280000e+03 2.850 34.250
1128. H2(2) + CO(438) ⇔ H(23) + HCO(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.9+3.0+4.6+5.5
Arrhenius(A=(231776,'m^3/(mol*s)'), n=0.75, Ea=(89.2238,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H2;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -45.00
S298 (cal/mol*K) = -7.00
G298 (kcal/mol) = -42.92
! Template reaction: H_Abstraction ! Flux pairs: H2(2), H(23); CO(438), HCO(31); ! Estimated using an average for rate rule [H2;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H2(2)+CO(438)=H(23)+HCO(31) 2.317758e+11 0.750 21.325
1131. CO(438) + CH2O(439) ⇔ HCO(31) + HCO(31) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -138.92
S298 (cal/mol*K) = -9.30
G298 (kcal/mol) = -136.14
! Template reaction: Disproportionation ! Flux pairs: CO(438), HCO(31); CH2O(439), HCO(31); ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(438)+CH2O(439)=HCO(31)+HCO(31) 3.300000e+08 1.500 -0.890
1132. CO(438) + CH2O(6) ⇔ HCO(31) + HCO(31) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.9+5.3+5.4+5.5
Arrhenius(A=(50126.2,'m^3/(mol*s)'), n=0.285, Ea=(5.7739,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_pri;Y_1centerbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -60.79
S298 (cal/mol*K) = -3.21
G298 (kcal/mol) = -59.83
! Template reaction: H_Abstraction ! Flux pairs: CH2O(6), HCO(31); CO(438), HCO(31); ! Estimated using an average for rate rule [CO_pri;Y_1centerbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(438)+CH2O(6)=HCO(31)+HCO(31) 5.012624e+10 0.285 1.380
1133. HCO(31) + HCO(31) ⇔ S(202) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.9+6.9+6.9
Arrhenius(A=(7.55e+12,'cm^3/(mol*s)','+|-',6.02e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] family: R_Recombination""")
H298 (kcal/mol) = -70.96
S298 (cal/mol*K) = -39.87
G298 (kcal/mol) = -59.08
! Template reaction: R_Recombination ! Flux pairs: HCO(31), S(202); HCO(31), S(202); ! Matched reaction 93 CHO + CHO <=> C2H2O2 in R_Recombination/training ! This reaction matched rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_N-Sp-3R!H-2R_3R!H->O_Ext-1C-R_N-4R!H->C] ! family: R_Recombination HCO(31)+HCO(31)=S(202) 7.550000e+12 0.000 0.000
1134. CO(438) + HCO(31) ⇔ OCHCO(440) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.5+7.5
Arrhenius(A=(1.58681e+06,'m^3/(mol*s)'), n=0.391821, Ea=(-1.54693,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -132.05
S298 (cal/mol*K) = -40.42
G298 (kcal/mol) = -120.00
! Template reaction: Birad_R_Recombination ! Flux pairs: HCO(31), OCHCO(440); CO(438), OCHCO(440); ! Estimated using template [Y_rad;Birad] for rate rule [CO_pri_rad;Birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination CO(438)+HCO(31)=OCHCO(440) 1.586813e+12 0.392 -0.370
1135. OCHCO(440) ⇔ C2HO2(448) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.0+4.0+7.1+8.6
Arrhenius(A=(1.55936e+11,'s^-1'), n=0.551275, Ea=(169.231,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra_CO] Euclidian distance = 2.449489742783178 family: Intra_R_Add_Endocyclic""")
H298 (kcal/mol) = 7.00
S298 (cal/mol*K) = -4.06
G298 (kcal/mol) = 8.21
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: OCHCO(440), C2HO2(448); ! Estimated using template [R3_linear;multiplebond_intra;radadd_intra] for rate rule [R3_CO;carbonyl_intra_H;radadd_intra_CO] ! Euclidian distance = 2.449489742783178 ! family: Intra_R_Add_Endocyclic OCHCO(440)=C2HO2(448) 1.559356e+11 0.551 40.447
1136. H(23) + C2O2(449) ⇔ OCHCO(440) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.2+6.5+7.1+7.4
Arrhenius(A=(1.246e+09,'cm^3/(mol*s)'), n=1.429, Ea=(16.6816,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ck;HJ] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -85.31
S298 (cal/mol*K) = -50.86
G298 (kcal/mol) = -70.16
! Template reaction: R_Addition_MultipleBond ! Flux pairs: C2O2(449), OCHCO(440); H(23), OCHCO(440); ! Estimated using template [Cdd_Cdd;HJ] for rate rule [Ck_Ck;HJ] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond H(23)+C2O2(449)=OCHCO(440) 1.246000e+09 1.429 3.987
1137. H(23) + OCCO(450) ⇔ OCHCO(440) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.9+6.0+5.5+5.2
Arrhenius(A=(1.82057e+14,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: R_Recombination""")
H298 (kcal/mol) = -72.60
S298 (cal/mol*K) = -21.41
G298 (kcal/mol) = -66.22
! Template reaction: R_Recombination ! Flux pairs: H(23), OCHCO(440); OCCO(450), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Recombination H(23)+OCCO(450)=OCHCO(440) 1.820574e+20 -2.744 0.000
1138. O(25) + HCCO(451) ⇔ OCHCO(440) Birad_R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.0+7.1+7.2
Arrhenius(A=(1667.73,'m^3/(mol*s)'), n=1.126, Ea=(-8.29601,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] Euclidian distance = 2.0 family: Birad_R_Recombination""")
H298 (kcal/mol) = -117.35
S298 (cal/mol*K) = -30.15
G298 (kcal/mol) = -108.36
! Template reaction: Birad_R_Recombination ! Flux pairs: HCCO(451), OCHCO(440); O(25), OCHCO(440); ! Estimated using template [Y_rad;O_birad] for rate rule [Cd_pri_rad;O_birad] ! Euclidian distance = 2.0 ! family: Birad_R_Recombination O(25)+HCCO(451)=OCHCO(440) 1.667731e+09 1.126 -1.983
1139. C2HO2(452) ⇔ OCHCO(440) Intra_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +10.2+11.6+12.0+12.3
Arrhenius(A=(1.949e+11,'s^-1'), n=0.486, Ea=(22.8614,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] Euclidian distance = 0 family: Intra_Disproportionation""")
H298 (kcal/mol) = -66.96
S298 (cal/mol*K) = -3.34
G298 (kcal/mol) = -65.96
! Template reaction: Intra_Disproportionation ! Flux pairs: C2HO2(452), OCHCO(440); ! Estimated using an average for rate rule [R2radExo;Y_rad;XH_Rrad] ! Euclidian distance = 0 ! family: Intra_Disproportionation C2HO2(452)=OCHCO(440) 1.949000e+11 0.486 5.464
1140. OCHCO(440) ⇔ C2HO2(453) Intra_R_Add_Endocyclic
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.0-11.9-3.9+0.1
Arrhenius(A=(1.8957e+11,'s^-1'), n=0.254, Ea=(459.204,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [R4;multiplebond_intra;radadd_intra_O] Euclidian distance = 0 family: Intra_R_Add_Endocyclic Ea raised from 457.3 to 459.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 109.30
S298 (cal/mol*K) = 1.70
G298 (kcal/mol) = 108.79
! Template reaction: Intra_R_Add_Endocyclic ! Flux pairs: OCHCO(440), C2HO2(453); ! Estimated using an average for rate rule [R4;multiplebond_intra;radadd_intra_O] ! Euclidian distance = 0 ! family: Intra_R_Add_Endocyclic ! Ea raised from 457.3 to 459.2 kJ/mol to match endothermicity of reaction. OCHCO(440)=C2HO2(453) 1.895699e+11 0.254 109.752
1141. OCCOH(454) ⇔ OCHCO(440) intra_H_migration
T/[K] 500100015002000
log10(k/[mole,m,s]) -6.0+3.6+6.9+8.6
Arrhenius(A=(3.9024e+09,'s^-1'), n=1.09833, Ea=(177.686,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R2H_S;Cd_rad_out_double;XH_out] for rate rule [R2H_S;Cd_rad_out_double;O_H_out] Euclidian distance = 1.0 family: intra_H_migration""")
H298 (kcal/mol) = -20.21
S298 (cal/mol*K) = 1.45
G298 (kcal/mol) = -20.64
! Template reaction: intra_H_migration ! Flux pairs: OCCOH(454), OCHCO(440); ! Estimated using template [R2H_S;Cd_rad_out_double;XH_out] for rate rule [R2H_S;Cd_rad_out_double;O_H_out] ! Euclidian distance = 1.0 ! family: intra_H_migration OCCOH(454)=OCHCO(440) 3.902403e+09 1.098 42.468
1142. X(1) + X(1) + OCHCO(440) ⇔ SX(455) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(455); X(1), SX(455); OCHCO(440), SX(455); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+OCHCO(440)=SX(455) 1.000e-01 0.000 0.000 STICK
1143. X(1) + OCHCO(440) ⇔ SX(190) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -28.13
S298 (cal/mol*K) = -36.89
G298 (kcal/mol) = -17.13
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(190); OCHCO(440), SX(190); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OCHCO(440)=SX(190) 8.500e-01 0.000 0.000 STICK
1144. X(1) + X(1) + OCHCO(440) ⇔ SX(456) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate""")
H298 (kcal/mol) = -26.05
S298 (cal/mol*K) = -45.92
G298 (kcal/mol) = -12.37
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(456); X(1), SX(456); OCHCO(440), SX(456); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate X(1)+X(1)+OCHCO(440)=SX(456) 1.000e-01 0.000 0.000 STICK
1145. X(1) + X(1) + OCHCO(440) ⇔ SX(457) Surface_Adsorption_Bidentate
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.1, n=0, Ea=(4.38536,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] Euclidian distance = 0 family: Surface_Adsorption_Bidentate Ea raised from 0.0 to 4.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 1.18
S298 (cal/mol*K) = -41.46
G298 (kcal/mol) = 13.53
! Template reaction: Surface_Adsorption_Bidentate ! Flux pairs: X(1), SX(457); X(1), SX(457); OCHCO(440), SX(457); ! Exact match found for rate rule [Adsorbate;VacantSite1;VacantSite2] ! Euclidian distance = 0 ! family: Surface_Adsorption_Bidentate ! Ea raised from 0.0 to 4.4 kJ/mol to match endothermicity of reaction. X(1)+X(1)+OCHCO(440)=SX(457) 1.000e-01 0.000 1.048 STICK
1146. X(1) + OCHCO(440) ⇔ SX(458) Surface_Adsorption_Single
T/[K] 500100015002000
log10(k/[mole,m,s]) An error occurred in processing kinetics
StickingCoefficient(A=0.85, n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K'), comment="""Estimated using an average for rate rule [Adsorbate;VacantSite] Euclidian distance = 0 family: Surface_Adsorption_Single""")
H298 (kcal/mol) = -39.43
S298 (cal/mol*K) = -33.89
G298 (kcal/mol) = -29.33
! Template reaction: Surface_Adsorption_Single ! Flux pairs: X(1), SX(458); OCHCO(440), SX(458); ! Estimated using an average for rate rule [Adsorbate;VacantSite] ! Euclidian distance = 0 ! family: Surface_Adsorption_Single X(1)+OCHCO(440)=SX(458) 8.500e-01 0.000 0.000 STICK
1147. H(23) + S(459) ⇔ H2(2) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(2e+13,'cm^3/(mol*s)','+|-',1e+13), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), comment="""From training reaction 56 used for H_rad;O_Csrad Exact match found for rate rule [H_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -60.99
S298 (cal/mol*K) = 1.09
G298 (kcal/mol) = -61.31
! Template reaction: Disproportionation ! Flux pairs: H(23), H2(2); S(459), OCHCO(440); ! From training reaction 56 used for H_rad;O_Csrad ! Exact match found for rate rule [H_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+S(459)=H2(2)+OCHCO(440) 2.000000e+13 0.000 0.000
1148. H(23) + S(460) ⇔ H2(2) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.1+7.2
Arrhenius(A=(231435,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.94
S298 (cal/mol*K) = 0.52
G298 (kcal/mol) = -86.09
! Template reaction: Disproportionation ! Estimated using an average for rate rule [H_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+S(460)=H2(2)+OCHCO(440) 2.314348e+11 0.550 0.023
1149. H(23) + S(461) ⇔ H2(2) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.4+7.6+7.7
Arrhenius(A=(4.8e+08,'cm^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [H_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -88.91
S298 (cal/mol*K) = -6.31
G298 (kcal/mol) = -87.03
! Template reaction: Disproportionation ! Estimated using an average for rate rule [H_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation H(23)+S(461)=H2(2)+OCHCO(440) 4.800000e+08 1.500 -0.890
1150. H(23) + S(202) ⇔ H2(2) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.8+6.9+7.4+7.8
Arrhenius(A=(260000,'cm^3/(mol*s)'), n=2.58, Ea=(5.1003,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;H_rad] for rate rule [CO/H/OneDe;H_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.08
S298 (cal/mol*K) = 6.45
G298 (kcal/mol) = -18.01
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); H(23), H2(2); ! Estimated using template [CO_sec;H_rad] for rate rule [CO/H/OneDe;H_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction H(23)+S(202)=H2(2)+OCHCO(440) 2.600000e+05 2.580 1.219
1151. H(23) + S(462) ⇔ H2(2) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(6.96062e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -65.17
S298 (cal/mol*K) = 0.66
G298 (kcal/mol) = -65.37
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [H_rad;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation H(23)+S(462)=H2(2)+OCHCO(440) 6.960624e+12 0.000 6.000
1152. H(23) + S(463) ⇔ H2(2) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.5+5.4+6.2+6.6
Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 690 used for O/H/OneDeC;H_rad Exact match found for rate rule [O/H/OneDeC;H_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -30.85
S298 (cal/mol*K) = 4.43
G298 (kcal/mol) = -32.17
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); H(23), H2(2); ! From training reaction 690 used for O/H/OneDeC;H_rad ! Exact match found for rate rule [O/H/OneDeC;H_rad] ! Euclidian distance = 0 ! family: H_Abstraction H(23)+S(463)=H2(2)+OCHCO(440) 2.400000e+08 1.500 6.620
1153. HCO(31) + OCCO(450) ⇔ CO(3) + OCHCO(440) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.8+7.7+7.6+7.6
Arrhenius(A=(2.6953e+09,'m^3/(mol*s)'), n=-0.548333, Ea=(1.64222,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;HCO] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -56.83
S298 (cal/mol*K) = 1.00
G298 (kcal/mol) = -57.13
! Template reaction: CO_Disproportionation ! Flux pairs: OCCO(450), OCHCO(440); HCO(31), CO(3); ! Estimated using an average for rate rule [Y_rad;HCO] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: CO_Disproportionation HCO(31)+OCCO(450)=CO(3)+OCHCO(440) 2.695301e+15 -0.548 0.393
1154. CO(3) + OCHCO(440) ⇔ C3HO3(464) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+4.1+4.5+4.7
Arrhenius(A=(1090.3,'m^3/(mol*s)'), n=0.636121, Ea=(16.7454,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [COm;Y_rad] for rate rule [COm;CO_sec_rad] Euclidian distance = 2.0 family: R_Addition_COm""")
H298 (kcal/mol) = -3.41
S298 (cal/mol*K) = -36.50
G298 (kcal/mol) = 7.46
! Template reaction: R_Addition_COm ! Flux pairs: OCHCO(440), C3HO3(464); CO(3), C3HO3(464); ! Estimated using template [COm;Y_rad] for rate rule [COm;CO_sec_rad] ! Euclidian distance = 2.0 ! family: R_Addition_COm CO(3)+OCHCO(440)=C3HO3(464) 1.090300e+09 0.636 4.002 DUPLICATE
1155. CO(3) + OCHCO(440) ⇔ C3HO3(464) 1,2_Insertion_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -26.7-10.1-4.3-1.4
Arrhenius(A=(0.0591985,'m^3/(mol*s)'), n=2.3675, Ea=(305.306,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;R_H] Euclidian distance = 0 family: 1,2_Insertion_CO""")
H298 (kcal/mol) = -3.41
S298 (cal/mol*K) = -36.50
G298 (kcal/mol) = 7.46
! Template reaction: 1,2_Insertion_CO ! Flux pairs: OCHCO(440), C3HO3(464); CO(3), C3HO3(464); ! Estimated using an average for rate rule [CO;R_H] ! Euclidian distance = 0 ! family: 1,2_Insertion_CO CO(3)+OCHCO(440)=C3HO3(464) 5.919848e+04 2.368 72.970 DUPLICATE
1156. CO(3) + OCHCO(440) ⇔ C3HO3(465) R_Addition_COm
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.7-2.1-0.9-0.3
Arrhenius(A=(3.41e+07,'cm^3/(mol*s)'), n=0, Ea=(69.2195,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Estimated using template [COm;O_sec_rad] for rate rule [COm;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_COm Ea raised from 66.0 to 69.2 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 15.79
S298 (cal/mol*K) = -38.42
G298 (kcal/mol) = 27.23
! Template reaction: R_Addition_COm ! Flux pairs: OCHCO(440), C3HO3(465); CO(3), C3HO3(465); ! Estimated using template [COm;O_sec_rad] for rate rule [COm;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_COm ! Ea raised from 66.0 to 69.2 kJ/mol to match endothermicity of reaction. CO(3)+OCHCO(440)=C3HO3(465) 3.410000e+07 0.000 16.544
1157. C3HO4(466) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -91.71
S298 (cal/mol*K) = 23.91
G298 (kcal/mol) = -98.83
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(466), OCHCO(440); C3HO4(466), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(466)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1158. C3HO4(467) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -84.98
S298 (cal/mol*K) = 27.51
G298 (kcal/mol) = -93.17
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(467), OCHCO(440); C3HO4(467), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(467)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1159. C3HO4(468) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.90
S298 (cal/mol*K) = 22.95
G298 (kcal/mol) = -97.74
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(468), OCHCO(440); C3HO4(468), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(468)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1160. C3HO4(469) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -112.51
S298 (cal/mol*K) = 28.52
G298 (kcal/mol) = -121.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(469), OCHCO(440); C3HO4(469), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(469)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1161. HOCO(34) + OCCO(450) ⇔ CO2(4) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.3+7.4+7.5
Arrhenius(A=(43158.4,'m^3/(mol*s)'), n=0.872005, Ea=(-0.430616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.62
S298 (cal/mol*K) = -3.17
G298 (kcal/mol) = -69.67
! Template reaction: Disproportionation ! Flux pairs: OCCO(450), OCHCO(440); HOCO(34), CO2(4); ! Estimated using template [Y_rad;O_Rrad] for rate rule [Y_rad;O_COrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+OCCO(450)=CO2(4)+OCHCO(440) 4.315842e+10 0.872 -0.103
1162. CHO2(33) + OCCO(450) ⇔ CO2(4) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.9+7.0
Arrhenius(A=(132201,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -84.06
S298 (cal/mol*K) = -4.07
G298 (kcal/mol) = -82.85
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rrad] for rate rule [Y_rad;COpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+OCCO(450)=CO2(4)+OCHCO(440) 1.322006e+11 0.573 0.432
1163. CO2(4) + OCHCO(440) ⇔ C3HO4(470) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.0+1.0+2.7+3.5
Arrhenius(A=(1.04e+06,'m^3/(mol*s)'), n=0, Ea=(95.7317,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/OneDe] Euclidian distance = 3.605551275463989 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 93.9 to 95.7 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 22.30
S298 (cal/mol*K) = -27.34
G298 (kcal/mol) = 30.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), C3HO4(470); CO2(4), C3HO4(470); ! Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd-O2d;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 93.9 to 95.7 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(440)=C3HO4(470) 1.040000e+12 0.000 22.880
1164. CO2(4) + OCHCO(440) ⇔ C3HO4(471) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.3-2.8+0.0+1.5
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(163.339,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CO_rad] for rate rule [CO2;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond Ea raised from 161.3 to 163.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.55
S298 (cal/mol*K) = -27.46
G298 (kcal/mol) = 46.73
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), C3HO4(471); CO2(4), C3HO4(471); ! Estimated using template [Cd_R;CO_rad] for rate rule [CO2;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond ! Ea raised from 161.3 to 163.3 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(440)=C3HO4(471) 5.200000e+11 0.000 39.039
1165. CO2(4) + OCHCO(440) ⇔ C3HO4(472) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -37.0-15.1-7.6-3.7
Arrhenius(A=(0.0386668,'m^3/(mol*s)'), n=2.49917, Ea=(405.325,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 12.98
S298 (cal/mol*K) = -25.22
G298 (kcal/mol) = 20.49
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: OCHCO(440), C3HO4(472); CO2(4), C3HO4(472); ! Estimated using average of templates [CO2;R_H] + [CO2_Od;RR'] for rate rule [CO2_Od;R_H] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(4)+OCHCO(440)=C3HO4(472) 3.866680e+04 2.499 96.875
1166. CO2(4) + OCHCO(440) ⇔ C3HO4(473) 1,3_Insertion_CO2
T/[K] 500100015002000
log10(k/[mole,m,s]) -27.1-9.9-4.1-1.1
Arrhenius(A=(10.2406,'m^3/(mol*s)'), n=1.86833, Ea=(316.938,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO2_Cdd;R_H] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_CO2""")
H298 (kcal/mol) = 2.87
S298 (cal/mol*K) = -34.59
G298 (kcal/mol) = 13.18
! Template reaction: 1,3_Insertion_CO2 ! Flux pairs: OCHCO(440), C3HO4(473); CO2(4), C3HO4(473); ! Estimated using an average for rate rule [CO2_Cdd;R_H] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_CO2 CO2(4)+OCHCO(440)=C3HO4(473) 1.024056e+07 1.868 75.750
1167. C3HO4(474) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -83.57
S298 (cal/mol*K) = 33.74
G298 (kcal/mol) = -93.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(474), OCHCO(440); C3HO4(474), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(474)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1168. C3HO4(475) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.90
S298 (cal/mol*K) = 28.67
G298 (kcal/mol) = -94.44
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(475), OCHCO(440); C3HO4(475), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(475)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1169. C3HO4(476) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -70.71
S298 (cal/mol*K) = 34.57
G298 (kcal/mol) = -81.01
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(476), OCHCO(440); C3HO4(476), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(476)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1170. C3HO4(477) ⇔ CO2(4) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -133.56
S298 (cal/mol*K) = 25.44
G298 (kcal/mol) = -141.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: C3HO4(477), OCHCO(440); C3HO4(477), CO2(4); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission C3HO4(477)=CO2(4)+OCHCO(440) 5.000000e+12 0.000 0.000
1171. CO2(4) + OCHCO(440) ⇔ C3HO4(478) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.5-13.5-7.2-4.1
Arrhenius(A=(2.6e+11,'cm^3/(mol*s)'), n=0, Ea=(362.598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] Euclidian distance = 3.0 Multiplied by reaction path degeneracy 2.0 family: R_Addition_MultipleBond Ea raised from 359.2 to 362.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 85.86
S298 (cal/mol*K) = -32.24
G298 (kcal/mol) = 95.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), C3HO4(478); CO2(4), C3HO4(478); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd-O2d;O_rad/OneDe] ! Euclidian distance = 3.0 ! Multiplied by reaction path degeneracy 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 359.2 to 362.6 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(440)=C3HO4(478) 2.600000e+11 0.000 86.663
1172. CO2(4) + OCHCO(440) ⇔ C3HO4(479) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -11.9-3.4-0.6+0.9
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(162.905,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 159.8 to 162.9 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 38.20
S298 (cal/mol*K) = -35.48
G298 (kcal/mol) = 48.77
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), C3HO4(479); CO2(4), C3HO4(479); ! Estimated using template [Cd_R;O_rad/OneDe] for rate rule [CO2;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 159.8 to 162.9 kJ/mol to match endothermicity of reaction. CO2(4)+OCHCO(440)=C3HO4(479) 1.300000e+11 0.000 38.935
1173. C3HO4(480) ⇔ CO2(4) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.4+10.1+10.5+10.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(42.5314,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -95.95
S298 (cal/mol*K) = 24.83
G298 (kcal/mol) = -103.35
! Template reaction: Retroene ! Flux pairs: C3HO4(480), CO2(4); C3HO4(480), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C3HO4(480)=CO2(4)+OCHCO(440) 3.299140e+17 -1.733 10.165
1174. C3HO4(481) ⇔ CO2(4) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.9+6.4+8.0+8.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(114.198,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -37.36
S298 (cal/mol*K) = 29.16
G298 (kcal/mol) = -46.05
! Template reaction: Retroene ! Flux pairs: C3HO4(481), CO2(4); C3HO4(481), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene C3HO4(481)=CO2(4)+OCHCO(440) 3.299140e+17 -1.733 27.294
1175. OH(26) + S(459) ⇔ H2O(5) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 65 used for O_pri_rad;O_Csrad Exact match found for rate rule [O_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -75.54
S298 (cal/mol*K) = -1.60
G298 (kcal/mol) = -75.07
! Template reaction: Disproportionation ! Flux pairs: OH(26), H2O(5); S(459), OCHCO(440); ! From training reaction 65 used for O_pri_rad;O_Csrad ! Exact match found for rate rule [O_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+S(459)=H2O(5)+OCHCO(440) 2.410000e+13 0.000 0.000
1176. OH(26) + S(460) ⇔ H2O(5) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.1+7.2+7.3
Arrhenius(A=(157365,'m^3/(mol*s)'), n=0.666667, Ea=(2.52435,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -100.49
S298 (cal/mol*K) = -2.17
G298 (kcal/mol) = -99.85
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+S(460)=H2O(5)+OCHCO(440) 1.573646e+11 0.667 0.603
1177. OH(26) + S(461) ⇔ H2O(5) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.6+6.9+7.1
Arrhenius(A=(2.4e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -103.47
S298 (cal/mol*K) = -8.99
G298 (kcal/mol) = -100.78
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_pri_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! family: Disproportionation OH(26)+S(461)=H2O(5)+OCHCO(440) 2.400000e+06 2.000 -1.190
1178. OH(26) + S(202) ⇔ H2O(5) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+6.9+6.9+6.8
Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(-2.96646,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;O_pri_rad] for rate rule [CO/H/OneDe;O_pri_rad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -30.64
S298 (cal/mol*K) = 3.76
G298 (kcal/mol) = -31.76
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); OH(26), H2O(5); ! Estimated using template [CO_sec;O_pri_rad] for rate rule [CO/H/OneDe;O_pri_rad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction OH(26)+S(202)=H2O(5)+OCHCO(440) 5.600000e+12 0.000 -0.709
1179. H2O(5) + OCHCO(440) ⇔ S(482) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -13.0-3.3+0.2+2.0
Arrhenius(A=(0.000454348,'m^3/(mol*s)'), n=2.96333, Ea=(169.034,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Cd_Cdd;H_OH] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -5.98
S298 (cal/mol*K) = -33.81
G298 (kcal/mol) = 4.09
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(5), S(482); OCHCO(440), S(482); ! Estimated using an average for rate rule [Cd_Cdd;H_OH] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(5)+OCHCO(440)=S(482) 4.543477e+02 2.963 40.400
1180. H2O(5) + OCHCO(440) ⇔ S(445) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.7-0.9+1.2
Arrhenius(A=(2.75748e-06,'m^3/(mol*s)'), n=3.49511, Ea=(183.557,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OH] for rate rule [Cdd_Cd;H_OH] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 6.31
S298 (cal/mol*K) = -27.68
G298 (kcal/mol) = 14.56
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: H2O(5), S(445); OCHCO(440), S(445); ! Estimated using template [doublebond;H_OH] for rate rule [Cdd_Cd;H_OH] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: 1,3_Insertion_ROR H2O(5)+OCHCO(440)=S(445) 2.757477e+00 3.495 43.871
1181. OH(26) + S(462) ⇔ H2O(5) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.2+6.4
Arrhenius(A=(1.206e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -79.73
S298 (cal/mol*K) = -2.02
G298 (kcal/mol) = -79.13
! Template reaction: Disproportionation ! Estimated using template [O_pri_rad;Cdpri_Rrad] for rate rule [O_pri_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OH(26)+S(462)=H2O(5)+OCHCO(440) 1.206000e+13 0.000 6.000
1182. OH(26) + S(463) ⇔ H2O(5) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 692 used for O/H/OneDeC;O_pri_rad Exact match found for rate rule [O/H/OneDeC;O_pri_rad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -45.41
S298 (cal/mol*K) = 1.74
G298 (kcal/mol) = -45.92
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); OH(26), H2O(5); ! From training reaction 692 used for O/H/OneDeC;O_pri_rad ! Exact match found for rate rule [O/H/OneDeC;O_pri_rad] ! Euclidian distance = 0 ! family: H_Abstraction OH(26)+S(463)=H2O(5)+OCHCO(440) 1.200000e+06 2.000 -0.250
1183. S(483) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -68.61
S298 (cal/mol*K) = 21.96
G298 (kcal/mol) = -75.16
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(483), OCHCO(440); S(483), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(483)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1184. S(484) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.89
S298 (cal/mol*K) = 35.51
G298 (kcal/mol) = -70.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(484), OCHCO(440); S(484), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(484)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1185. S(485) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -62.28
S298 (cal/mol*K) = 24.64
G298 (kcal/mol) = -69.62
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(485), OCHCO(440); S(485), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(485)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1186. S(486) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -102.18
S298 (cal/mol*K) = 31.48
G298 (kcal/mol) = -111.56
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(486), OCHCO(440); S(486), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(486)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1187. CH2O(6) + OCHCO(440) ⇔ S(487) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 51.77
S298 (cal/mol*K) = -39.83
G298 (kcal/mol) = 63.65
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(487); CH2O(6), S(487); ! Estimated using template [CO;mb_CO] for rate rule [CO_2H;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(440)=S(487) 2.319000e-01 3.416 77.107
1188. CH2O(6) + OCHCO(440) ⇔ S(488) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -4.46
S298 (cal/mol*K) = -43.07
G298 (kcal/mol) = 8.37
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(488); CH2O(6), S(488); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(440)=S(488) 2.319000e-01 3.416 77.107
1189. HCO(31) + S(459) ⇔ CH2O(6) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 64 used for CO_pri_rad;O_Csrad Exact match found for rate rule [CO_pri_rad;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -45.20
S298 (cal/mol*K) = -2.70
G298 (kcal/mol) = -44.40
! Template reaction: Disproportionation ! Flux pairs: HCO(31), OCHCO(440); S(459), CH2O(6); ! From training reaction 64 used for CO_pri_rad;O_Csrad ! Exact match found for rate rule [CO_pri_rad;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation HCO(31)+S(459)=CH2O(6)+OCHCO(440) 1.810000e+14 0.000 0.000
1190. HCO(31) + S(460) ⇔ CH2O(6) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -70.15
S298 (cal/mol*K) = -3.28
G298 (kcal/mol) = -69.18
! Template reaction: Disproportionation ! Estimated using an average for rate rule [CO_pri_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+S(460)=CH2O(6)+OCHCO(440) 3.620000e+14 0.000 0.000
1191. HCO(31) + S(461) ⇔ CH2O(6) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.5+7.7+7.8
Arrhenius(A=(33164.4,'m^3/(mol*s)'), n=0.964053, Ea=(-2.38492,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -73.13
S298 (cal/mol*K) = -10.10
G298 (kcal/mol) = -70.12
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad;XH_s_Rbirad] + [CO_pri_rad;XH_Rrad_birad] for rate rule [CO_pri_rad;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+S(461)=CH2O(6)+OCHCO(440) 3.316444e+10 0.964 -0.570
1192. CH2OH(38) + OCCO(450) ⇔ CH2O(6) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -42.96
S298 (cal/mol*K) = 0.06
G298 (kcal/mol) = -42.98
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+OCCO(450)=CH2O(6)+OCHCO(440) 1.698000e+14 0.000 0.000
1193. CH3O(37) + OCCO(450) ⇔ CH2O(6) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+8.0+8.0+8.0
Arrhenius(A=(1.086e+14,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K'), comment="""Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] Euclidian distance = 0 Multiplied by reaction path degeneracy 6.0 family: Disproportionation""")
H298 (kcal/mol) = -51.66
S298 (cal/mol*K) = 3.77
G298 (kcal/mol) = -52.78
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;Cmethyl_Orad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 6.0 ! family: Disproportionation CH3O(37)+OCCO(450)=CH2O(6)+OCHCO(440) 1.086000e+14 0.000 0.000
1194. HCO(31) + S(202) ⇔ CH2O(6) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.2+3.7+4.6+5.0
Arrhenius(A=(1940.76,'m^3/(mol*s)'), n=0.871895, Ea=(42.7867,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_H;CO_rad] + [CO_sec;Y_rad] for rate rule [CO/H/OneDe;CO_pri_rad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -0.30
S298 (cal/mol*K) = 2.66
G298 (kcal/mol) = -1.09
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); HCO(31), CH2O(6); ! Estimated using average of templates [CO_H;CO_rad] + [CO_sec;Y_rad] for rate rule [CO/H/OneDe;CO_pri_rad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HCO(31)+S(202)=CH2O(6)+OCHCO(440) 1.940764e+09 0.872 10.226
1195. CH2O(6) + OCHCO(440) ⇔ S(489) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/OneDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.04
S298 (cal/mol*K) = -36.67
G298 (kcal/mol) = -6.12
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(489); CH2O(6), S(489); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-HH;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond CH2O(6)+OCHCO(440)=S(489) 5.200000e+11 0.000 22.450
1196. CH2O(6) + OCHCO(440) ⇔ S(490) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO-HH_O;CO_rad] for rate rule [CO-HH_O;CO_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 0.86
S298 (cal/mol*K) = -33.92
G298 (kcal/mol) = 10.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(490); CH2O(6), S(490); ! Estimated using template [CO-HH_O;CO_rad] for rate rule [CO-HH_O;CO_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond CH2O(6)+OCHCO(440)=S(490) 5.200000e+11 0.000 22.450
1197. S(491) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -30.04
S298 (cal/mol*K) = 31.51
G298 (kcal/mol) = -39.43
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(491), OCHCO(440); S(491), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(491)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1198. S(492) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.89
S298 (cal/mol*K) = 35.51
G298 (kcal/mol) = -70.47
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(492), OCHCO(440); S(492), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(492)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1199. S(493) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -36.50
S298 (cal/mol*K) = 36.73
G298 (kcal/mol) = -47.45
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(493), OCHCO(440); S(493), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(493)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1200. S(494) ⇔ CH2O(6) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -123.23
S298 (cal/mol*K) = 28.40
G298 (kcal/mol) = -131.69
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(494), OCHCO(440); S(494), CH2O(6); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(494)=CH2O(6)+OCHCO(440) 5.000000e+12 0.000 0.000
1201. CH2O(6) + OCHCO(440) ⇔ S(495) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -8.91
S298 (cal/mol*K) = -39.23
G298 (kcal/mol) = 2.78
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(495); CH2O(6), S(495); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(440)=S(495) 2.319000e-01 3.416 77.107
1202. CH2O(6) + OCHCO(440) ⇔ S(496) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 10.10
S298 (cal/mol*K) = -39.59
G298 (kcal/mol) = 21.90
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(496); CH2O(6), S(496); ! Estimated using template [CO;doublebond] for rate rule [CO_2H;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO CH2O(6)+OCHCO(440)=S(496) 2.319000e-01 3.416 77.107
1203. HCO(31) + S(462) ⇔ CH2O(6) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -49.39
S298 (cal/mol*K) = -3.13
G298 (kcal/mol) = -48.46
! Template reaction: Disproportionation ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HCO(31)+S(462)=CH2O(6)+OCHCO(440) 3.620000e+14 0.000 0.000
1204. HCO(31) + S(463) ⇔ CH2O(6) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.8+4.7+5.6+6.1
Arrhenius(A=(0.00543568,'m^3/(mol*s)'), n=2.7045, Ea=(21.8656,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -15.06
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -15.25
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); HCO(31), CH2O(6); ! Estimated using template [O/H/OneDeC;Y_rad] for rate rule [O/H/OneDeC;CO_pri_rad] ! Euclidian distance = 2.0 ! family: H_Abstraction HCO(31)+S(463)=CH2O(6)+OCHCO(440) 5.435682e+03 2.704 5.226
1205. CH2O(6) + OCHCO(440) ⇔ S(497) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -28.3-11.6-6.0-3.2
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(319.545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 316.0 to 319.5 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 75.53
S298 (cal/mol*K) = -35.21
G298 (kcal/mol) = 86.02
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(497); CH2O(6), S(497); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-HH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 316.0 to 319.5 kJ/mol to match endothermicity of reaction. CH2O(6)+OCHCO(440)=S(497) 1.300000e+11 0.000 76.373
1206. CH2O(6) + OCHCO(440) ⇔ S(498) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.0+3.0+3.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""From training reaction 2758 used for CO-HH_O;O_rad/OneDe Exact match found for rate rule [CO-HH_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 12.19
S298 (cal/mol*K) = -42.31
G298 (kcal/mol) = 24.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(498); CH2O(6), S(498); ! From training reaction 2758 used for CO-HH_O;O_rad/OneDe ! Exact match found for rate rule [CO-HH_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond CH2O(6)+OCHCO(440)=S(498) 1.300000e+11 0.000 14.369
1207. S(499) ⇔ CH2O(6) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.0+10.1+10.7+10.9
Arrhenius(A=(9.89742e+17,'s^-1'), n=-1.73308, Ea=(51.2988,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 3.0 family: Retroene""")
H298 (kcal/mol) = -86.51
S298 (cal/mol*K) = 28.01
G298 (kcal/mol) = -94.86
! Template reaction: Retroene ! Flux pairs: S(499), CH2O(6); S(499), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 3.0 ! family: Retroene S(499)=CH2O(6)+OCHCO(440) 9.897420e+17 -1.733 12.261
1208. S(500) ⇔ CH2O(6) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.1+4.4+6.7+7.8
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(152.533,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -15.30
S298 (cal/mol*K) = 36.12
G298 (kcal/mol) = -26.06
! Template reaction: Retroene ! Flux pairs: S(500), CH2O(6); S(500), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(500)=CH2O(6)+OCHCO(440) 3.299140e+17 -1.733 36.456
1209. S(501) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -85.48
S298 (cal/mol*K) = 19.01
G298 (kcal/mol) = -91.14
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(501), OCHCO(440); S(501), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(501)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1210. S(502) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -79.46
S298 (cal/mol*K) = 27.83
G298 (kcal/mol) = -87.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(502), OCHCO(440); S(502), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(502)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1211. S(503) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -81.67
S298 (cal/mol*K) = 23.90
G298 (kcal/mol) = -88.79
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(503), OCHCO(440); S(503), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(503)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1212. S(504) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -120.24
S298 (cal/mol*K) = 28.34
G298 (kcal/mol) = -128.68
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(504), OCHCO(440); S(504), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(504)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1213. HCOOH(7) + OCHCO(440) ⇔ S(505) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 68.64
S298 (cal/mol*K) = -38.26
G298 (kcal/mol) = 80.04
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(505); HCOOH(7), S(505); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(440)=S(505) 2.319000e-01 3.416 77.107
1214. HCOOH(7) + OCHCO(440) ⇔ S(506) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 15.11
S298 (cal/mol*K) = -36.78
G298 (kcal/mol) = 26.07
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(506); HCOOH(7), S(506); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(440)=S(506) 2.319000e-01 3.416 77.107
1215. HOCO(34) + S(459) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -55.53
S298 (cal/mol*K) = -3.43
G298 (kcal/mol) = -54.51
! Template reaction: Disproportionation ! Flux pairs: HOCO(34), OCHCO(440); S(459), HCOOH(7); ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation HOCO(34)+S(459)=HCOOH(7)+OCHCO(440) 1.810000e+14 0.000 0.000
1216. HOCO(34) + S(460) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -80.48
S298 (cal/mol*K) = -4.01
G298 (kcal/mol) = -79.29
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+S(460)=HCOOH(7)+OCHCO(440) 3.620000e+14 0.000 0.000
1217. HOCO(34) + S(461) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -83.46
S298 (cal/mol*K) = -10.83
G298 (kcal/mol) = -80.23
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation HOCO(34)+S(461)=HCOOH(7)+OCHCO(440) 1.810000e+14 0.000 0.000
1218. CHO2(33) + S(459) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.5+7.5+7.5+7.5
Arrhenius(A=(3.41532e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -68.97
S298 (cal/mol*K) = -4.33
G298 (kcal/mol) = -67.68
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;O_Csrad] for rate rule [O_rad/OneDe;O_Csrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+S(459)=HCOOH(7)+OCHCO(440) 3.415318e+13 0.000 0.000
1219. CHO2(33) + S(460) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.6+7.9+8.0
Arrhenius(A=(103.115,'m^3/(mol*s)'), n=1.79333, Ea=(-4.46293,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -93.92
S298 (cal/mol*K) = -4.91
G298 (kcal/mol) = -92.46
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+S(460)=HCOOH(7)+OCHCO(440) 1.031153e+08 1.793 -1.067
1220. CHO2(33) + S(461) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+7.2+7.5+7.8
Arrhenius(A=(0.058,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -96.90
S298 (cal/mol*K) = -11.73
G298 (kcal/mol) = -93.40
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/OneDe;XH_s_Rbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CHO2(33)+S(461)=HCOOH(7)+OCHCO(440) 5.800000e+04 2.690 -1.600
1221. CH3O2(62) + OCCO(450) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.5+8.5+8.5+8.5
Arrhenius(A=(3.396e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -63.92
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -63.50
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CH3O2(62)+OCCO(450)=HCOOH(7)+OCHCO(440) 3.396000e+14 0.000 0.000
1222. HOCH2O(45) + OCCO(450) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -70.39
S298 (cal/mol*K) = 1.08
G298 (kcal/mol) = -70.72
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation HOCH2O(45)+OCCO(450)=HCOOH(7)+OCHCO(440) 1.714799e+12 0.200 -0.100
1223. CHO2(33) + S(202) ⇔ HCOOH(7) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+3.1+4.5+5.3
Arrhenius(A=(0.000271057,'m^3/(mol*s)'), n=3.08562, Ea=(49.3265,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [CO_H;O_rad/OneDe] + [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/OneDeC] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: H_Abstraction""")
H298 (kcal/mol) = -24.07
S298 (cal/mol*K) = 1.03
G298 (kcal/mol) = -24.38
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); CHO2(33), HCOOH(7); ! Estimated using average of templates [CO_H;O_rad/OneDe] + [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/OneDeC] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: H_Abstraction CHO2(33)+S(202)=HCOOH(7)+OCHCO(440) 2.710567e+02 3.086 11.789
1224. HOCO(34) + S(202) ⇔ HCOOH(7) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(181000,'m^3/(mol*s)'), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -10.63
S298 (cal/mol*K) = 1.93
G298 (kcal/mol) = -11.20
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); HOCO(34), HCOOH(7); ! Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction HOCO(34)+S(202)=HCOOH(7)+OCHCO(440) 1.810000e+11 0.000 12.920
1225. HCOOH(7) + OCHCO(440) ⇔ S(507) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -1.13
S298 (cal/mol*K) = -34.98
G298 (kcal/mol) = 9.30
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(507); HCOOH(7), S(507); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond HCOOH(7)+OCHCO(440)=S(507) 5.200000e+11 0.000 22.450
1226. HCOOH(7) + OCHCO(440) ⇔ S(508) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 14.25
S298 (cal/mol*K) = -29.51
G298 (kcal/mol) = 23.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(508); HCOOH(7), S(508); ! Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond HCOOH(7)+OCHCO(440)=S(508) 5.200000e+11 0.000 22.450
1227. S(509) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.3+5.9+7.8+8.7
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(128.341,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -28.78
S298 (cal/mol*K) = 36.01
G298 (kcal/mol) = -39.51
! Template reaction: Retroene ! Flux pairs: S(509), OCHCO(440); S(509), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(509)=HCOOH(7)+OCHCO(440) 6.598280e+17 -1.733 30.674
1228. S(510) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.4+0.7+4.3+6.0
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(222.284,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 17.78
S298 (cal/mol*K) = 31.01
G298 (kcal/mol) = 8.54
! Template reaction: Retroene ! Flux pairs: S(510), OCHCO(440); S(510), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(510)=HCOOH(7)+OCHCO(440) 3.299140e+17 -1.733 53.127
1229. S(511) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -45.46
S298 (cal/mol*K) = 29.36
G298 (kcal/mol) = -54.21
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(511), OCHCO(440); S(511), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(511)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1230. S(512) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -79.46
S298 (cal/mol*K) = 27.83
G298 (kcal/mol) = -87.75
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(512), OCHCO(440); S(512), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(512)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1231. S(513) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.05
S298 (cal/mol*K) = 38.48
G298 (kcal/mol) = -66.52
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(513), OCHCO(440); S(513), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(513)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1232. S(514) ⇔ HCOOH(7) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -141.29
S298 (cal/mol*K) = 25.26
G298 (kcal/mol) = -148.81
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(514), OCHCO(440); S(514), HCOOH(7); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(514)=HCOOH(7)+OCHCO(440) 5.000000e+12 0.000 0.000
1233. HCOOH(7) + OCHCO(440) ⇔ S(515) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 7.95
S298 (cal/mol*K) = -37.66
G298 (kcal/mol) = 19.18
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(515); HCOOH(7), S(515); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(440)=S(515) 2.319000e-01 3.416 77.107
1234. HCOOH(7) + OCHCO(440) ⇔ S(516) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 23.50
S298 (cal/mol*K) = -36.55
G298 (kcal/mol) = 34.39
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(516); HCOOH(7), S(516); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO HCOOH(7)+OCHCO(440)=S(516) 2.319000e-01 3.416 77.107
1235. HOCO(34) + S(462) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -59.72
S298 (cal/mol*K) = -3.86
G298 (kcal/mol) = -58.57
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation HOCO(34)+S(462)=HCOOH(7)+OCHCO(440) 3.620000e+14 0.000 0.000
1236. CHO2(33) + S(462) ⇔ HCOOH(7) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.8+7.2+7.4
Arrhenius(A=(49871.3,'m^3/(mol*s)'), n=0.896667, Ea=(10.3205,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -73.16
S298 (cal/mol*K) = -4.76
G298 (kcal/mol) = -71.74
! Template reaction: Disproportionation ! Estimated using average of templates [O_rad;Cdpri_Rrad] + [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation CHO2(33)+S(462)=HCOOH(7)+OCHCO(440) 4.987126e+10 0.897 2.467
1237. CHO2(33) + S(463) ⇔ HCOOH(7) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -5.6-0.2+1.9+3.1
Arrhenius(A=(6.99e-08,'m^3/(mol*s)'), n=3.75, Ea=(81.7744,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;O_rad/OneDeC] for rate rule [O/H/OneDeC;O_rad/OneDeC] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -38.83
S298 (cal/mol*K) = -1.00
G298 (kcal/mol) = -38.54
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); CHO2(33), HCOOH(7); ! Estimated using template [O_sec;O_rad/OneDeC] for rate rule [O/H/OneDeC;O_rad/OneDeC] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CHO2(33)+S(463)=HCOOH(7)+OCHCO(440) 6.990000e-02 3.750 19.545
1238. HOCO(34) + S(463) ⇔ HCOOH(7) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -25.39
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -25.37
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); HOCO(34), HCOOH(7); ! Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction HOCO(34)+S(463)=HCOOH(7)+OCHCO(440) 1.582731e-04 4.663 41.320
1239. HCOOH(7) + OCHCO(440) ⇔ S(517) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -35.9-15.4-8.6-5.1
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(392.419,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 391.6 to 392.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 93.59
S298 (cal/mol*K) = -32.06
G298 (kcal/mol) = 103.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(517); HCOOH(7), S(517); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 391.6 to 392.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+OCHCO(440)=S(517) 1.300000e+11 0.000 93.790
1240. HCOOH(7) + OCHCO(440) ⇔ S(518) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.0-2.0+0.4+1.6
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(135.398,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 132.9 to 135.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 31.76
S298 (cal/mol*K) = -34.64
G298 (kcal/mol) = 42.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(518); HCOOH(7), S(518); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 132.9 to 135.4 kJ/mol to match endothermicity of reaction. HCOOH(7)+OCHCO(440)=S(518) 1.300000e+11 0.000 32.361
1241. S(519) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+5.3+7.3+8.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(134.862,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -25.01
S298 (cal/mol*K) = 37.08
G298 (kcal/mol) = -36.06
! Template reaction: Retroene ! Flux pairs: S(519), OCHCO(440); S(519), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(519)=HCOOH(7)+OCHCO(440) 3.299140e+17 -1.733 32.233
1242. S(520) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.5+7.2+8.8+9.6
Arrhenius(A=(7.47098e+12,'s^-1'), n=-0.267196, Ea=(92.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -3.40
S298 (cal/mol*K) = 31.51
G298 (kcal/mol) = -12.79
! Template reaction: Retroene ! Flux pairs: S(520), OCHCO(440); S(520), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] ! Euclidian distance = 0 ! family: Retroene S(520)=HCOOH(7)+OCHCO(440) 7.470980e+12 -0.267 22.069
1243. S(521) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3+1.2+4.6+6.3
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(212.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = 13.38
S298 (cal/mol*K) = 42.80
G298 (kcal/mol) = 0.62
! Template reaction: Retroene ! Flux pairs: S(521), OCHCO(440); S(521), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(521)=HCOOH(7)+OCHCO(440) 3.299140e+17 -1.733 50.704
1244. S(522) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.0+7.7+9.2+9.9
Arrhenius(A=(1.4942e+13,'s^-1'), n=-0.267196, Ea=(90.2606,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_Ext-2R!H-R_7R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -4.44
S298 (cal/mol*K) = 29.26
G298 (kcal/mol) = -13.16
! Template reaction: Retroene ! Flux pairs: S(522), OCHCO(440); S(522), HCOOH(7); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_Ext-2R!H-R_7R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_Ext-2R!H-R_7R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(522)=HCOOH(7)+OCHCO(440) 1.494196e+13 -0.267 21.573
1245. S(523) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.5+10.8+11.1+11.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(34.7995,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -105.30
S298 (cal/mol*K) = 29.29
G298 (kcal/mol) = -114.03
! Template reaction: Retroene ! Flux pairs: S(523), HCOOH(7); S(523), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(523)=HCOOH(7)+OCHCO(440) 6.598280e+17 -1.733 8.317
1246. S(524) ⇔ HCOOH(7) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.8+6.4+8.2+9.0
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(118.211,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -34.87
S298 (cal/mol*K) = 29.83
G298 (kcal/mol) = -43.75
! Template reaction: Retroene ! Flux pairs: S(524), HCOOH(7); S(524), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(524)=HCOOH(7)+OCHCO(440) 6.598280e+17 -1.733 28.253
1247. CH2OH(38) + S(459) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -53.27
S298 (cal/mol*K) = -3.50
G298 (kcal/mol) = -52.23
! Template reaction: Disproportionation ! Flux pairs: CH2OH(38), CH3OH(8); S(459), OCHCO(440); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH2OH(38)+S(459)=CH3OH(8)+OCHCO(440) 4.820000e+12 0.000 0.000
1248. CH2OH(38) + S(460) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.2557e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -78.22
S298 (cal/mol*K) = -4.08
G298 (kcal/mol) = -77.01
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+S(460)=CH3OH(8)+OCHCO(440) 2.255705e+12 0.000 0.000
1249. CH2OH(38) + S(461) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.20
S298 (cal/mol*K) = -10.90
G298 (kcal/mol) = -77.95
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH2OH(38)+S(461)=CH3OH(8)+OCHCO(440) 1.127852e+12 0.000 0.000
1250. CH3O(37) + S(459) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.4+7.4+7.4+7.4
Arrhenius(A=(2.41e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 66 used for O_rad/NonDeC;O_Csrad Exact match found for rate rule [O_rad/NonDeC;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -61.97
S298 (cal/mol*K) = 0.21
G298 (kcal/mol) = -62.03
! Template reaction: Disproportionation ! From training reaction 66 used for O_rad/NonDeC;O_Csrad ! Exact match found for rate rule [O_rad/NonDeC;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation CH3O(37)+S(459)=CH3OH(8)+OCHCO(440) 2.410000e+13 0.000 0.000
1251. CH3O(37) + S(460) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.92
S298 (cal/mol*K) = -0.37
G298 (kcal/mol) = -86.82
! Template reaction: Disproportionation ! Estimated using an average for rate rule [O_rad/NonDeC;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+S(460)=CH3OH(8)+OCHCO(440) 4.820000e+13 0.000 0.000
1252. CH3O(37) + S(461) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.9+7.2+7.5
Arrhenius(A=(0.029,'m^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -89.90
S298 (cal/mol*K) = -7.19
G298 (kcal/mol) = -87.75
! Template reaction: Disproportionation ! Estimated using template [O_sec_rad;XH_s_Rbirad] for rate rule [O_rad/NonDeC;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3O(37)+S(461)=CH3OH(8)+OCHCO(440) 2.900000e+04 2.690 -1.600
1253. CH3O(37) + S(202) ⇔ CH3OH(8) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+3.9+5.0+5.6
Arrhenius(A=(258703,'m^3/(mol*s)'), n=0.53125, Ea=(60.0723,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -17.07
S298 (cal/mol*K) = 5.57
G298 (kcal/mol) = -18.73
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); CH3O(37), CH3OH(8); ! Estimated using template [CO_sec;O_sec_rad] for rate rule [CO/H/OneDe;O_rad/NonDeC] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3O(37)+S(202)=CH3OH(8)+OCHCO(440) 2.587033e+11 0.531 14.358
1254. CH2OH(38) + S(202) ⇔ CH3OH(8) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(760000,'m^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -8.37
S298 (cal/mol*K) = 1.86
G298 (kcal/mol) = -8.92
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); CH2OH(38), CH3OH(8); ! Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH2OH(38)+S(202)=CH3OH(8)+OCHCO(440) 7.600000e+11 0.000 7.210
1255. CH3OH(8) + OCHCO(440) ⇔ S(525) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.2-1.5+0.5
Arrhenius(A=(4.78846e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCmethyl] for rate rule [Cd_Cdd;H_OCmethyl] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -10.75
S298 (cal/mol*K) = -36.95
G298 (kcal/mol) = 0.26
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(525); OCHCO(440), S(525); ! Estimated using template [doublebond;H_OCmethyl] for rate rule [Cd_Cdd;H_OCmethyl] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(440)=S(525) 4.788464e+01 2.927 44.267
1256. CH3OH(8) + OCHCO(440) ⇔ S(447) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.8-5.2-1.5+0.5
Arrhenius(A=(4.78846e-05,'m^3/(mol*s)'), n=2.92667, Ea=(185.212,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [doublebond;H_OCmethyl] for rate rule [Cdd_Cd;H_OCmethyl] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = 2.41
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = 12.10
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(447); OCHCO(440), S(447); ! Estimated using template [doublebond;H_OCmethyl] for rate rule [Cdd_Cd;H_OCmethyl] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(440)=S(447) 4.788464e+01 2.927 44.267
1257. CH3OH(8) + OCHCO(440) ⇔ S(526) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [doublebond;CH3OH] for rate rule [Cd_Cdd;CH3OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -27.02
S298 (cal/mol*K) = -35.16
G298 (kcal/mol) = -16.54
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(526); OCHCO(440), S(526); ! Estimated using template [doublebond;CH3OH] for rate rule [Cd_Cdd;CH3OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(440)=S(526) 1.790000e-05 3.970 78.700
1258. CH3OH(8) + OCHCO(440) ⇔ S(527) 1,3_Insertion_ROR
T/[K] 500100015002000
log10(k/[mole,m,s]) -34.4-16.0-9.6-6.2
Arrhenius(A=(1.79e-05,'cm^3/(mol*s)'), n=3.97, Ea=(329.281,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [doublebond;CH3OH] for rate rule [Cdd_Cd;CH3OH] Euclidian distance = 1.0 family: 1,3_Insertion_ROR""")
H298 (kcal/mol) = -15.61
S298 (cal/mol*K) = -31.79
G298 (kcal/mol) = -6.14
! Template reaction: 1,3_Insertion_ROR ! Flux pairs: CH3OH(8), S(527); OCHCO(440), S(527); ! Estimated using template [doublebond;CH3OH] for rate rule [Cdd_Cd;CH3OH] ! Euclidian distance = 1.0 ! family: 1,3_Insertion_ROR CH3OH(8)+OCHCO(440)=S(527) 1.790000e-05 3.970 78.700
1259. CH2OH(38) + S(462) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(570141,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.46
S298 (cal/mol*K) = -3.93
G298 (kcal/mol) = -56.29
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2OH(38)+S(462)=CH3OH(8)+OCHCO(440) 5.701410e+11 0.000 6.000
1260. CH3O(37) + S(462) ⇔ CH3OH(8) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.7+7.7+7.7+7.7
Arrhenius(A=(4.82e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.16
S298 (cal/mol*K) = -0.22
G298 (kcal/mol) = -66.10
! Template reaction: Disproportionation ! Estimated using template [O_rad/NonDeC;XH_s_Rrad] for rate rule [O_rad/NonDeC;Cdpri_Orad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3O(37)+S(462)=CH3OH(8)+OCHCO(440) 4.820000e+13 0.000 0.000
1261. CH3O(37) + S(463) ⇔ CH3OH(8) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.6+6.1+6.5+6.7
Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -31.83
S298 (cal/mol*K) = 3.54
G298 (kcal/mol) = -32.89
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); CH3O(37), CH3OH(8); ! Estimated using template [O/H/OneDeC;O_rad] for rate rule [O/H/OneDeC;O_rad/NonDeC] ! Euclidian distance = 2.0 ! family: H_Abstraction CH3O(37)+S(463)=CH3OH(8)+OCHCO(440) 1.200000e+06 2.000 -0.250
1262. CH2OH(38) + S(463) ⇔ CH3OH(8) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -23.13
S298 (cal/mol*K) = -0.17
G298 (kcal/mol) = -23.09
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); CH2OH(38), CH3OH(8); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction CH2OH(38)+S(463)=CH3OH(8)+OCHCO(440) 6.500000e-03 4.245 7.200
1263. S(528) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -86.29
S298 (cal/mol*K) = 21.00
G298 (kcal/mol) = -92.54
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(528), OCHCO(440); S(528), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(528)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1264. S(529) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -80.27
S298 (cal/mol*K) = 29.82
G298 (kcal/mol) = -89.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(529), OCHCO(440); S(529), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(529)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1265. S(530) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -82.48
S298 (cal/mol*K) = 25.89
G298 (kcal/mol) = -90.20
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(530), OCHCO(440); S(530), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(530)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1266. S(531) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -121.05
S298 (cal/mol*K) = 30.33
G298 (kcal/mol) = -130.09
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(531), OCHCO(440); S(531), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(531)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1267. OCHCO(440) + HCOOCH3(9) ⇔ S(532) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 69.45
S298 (cal/mol*K) = -40.25
G298 (kcal/mol) = 81.44
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(532); HCOOCH3(9), S(532); ! Estimated using template [CO;mb_CO] for rate rule [CO_HNd;mb_CO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(440)+HCOOCH3(9)=S(532) 2.319000e-01 3.416 77.107
1268. OCHCO(440) + HCOOCH3(9) ⇔ S(533) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 15.92
S298 (cal/mol*K) = -38.76
G298 (kcal/mol) = 27.47
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(533); HCOOCH3(9), S(533); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_OC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(440)+HCOOCH3(9)=S(533) 2.319000e-01 3.416 77.107
1269. S(459) + C2H3O2(42) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.7+6.7+6.7+6.7
Arrhenius(A=(4.82e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""From training reaction 60 used for C_rad/H2/O;O_Csrad Exact match found for rate rule [C_rad/H2/O;O_Csrad] Euclidian distance = 0 family: Disproportionation""")
H298 (kcal/mol) = -57.22
S298 (cal/mol*K) = -3.84
G298 (kcal/mol) = -56.08
! Template reaction: Disproportionation ! Flux pairs: C2H3O2(42), OCHCO(440); S(459), HCOOCH3(9); ! From training reaction 60 used for C_rad/H2/O;O_Csrad ! Exact match found for rate rule [C_rad/H2/O;O_Csrad] ! Euclidian distance = 0 ! family: Disproportionation S(459)+C2H3O2(42)=OCHCO(440)+HCOOCH3(9) 4.820000e+12 0.000 0.000
1270. S(460) + C2H3O2(42) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.4+6.4+6.4+6.4
Arrhenius(A=(2.2557e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -82.17
S298 (cal/mol*K) = -4.41
G298 (kcal/mol) = -80.86
! Template reaction: Disproportionation ! Estimated using an average for rate rule [C_rad/H2/O;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(460)+C2H3O2(42)=OCHCO(440)+HCOOCH3(9) 2.255705e+12 0.000 0.000
1271. S(461) + C2H3O2(42) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.1+6.1+6.1+6.1
Arrhenius(A=(1.12785e+06,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -85.14
S298 (cal/mol*K) = -11.24
G298 (kcal/mol) = -81.79
! Template reaction: Disproportionation ! Estimated using template [C_rad/H2/O;XH_Rrad_birad] for rate rule [C_rad/H2/O;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation S(461)+C2H3O2(42)=OCHCO(440)+HCOOCH3(9) 1.127852e+12 0.000 0.000
1272. S(459) + CH3OCO(43) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -56.86
S298 (cal/mol*K) = -4.22
G298 (kcal/mol) = -55.60
! Template reaction: Disproportionation ! Estimated using template [CO_rad;O_Csrad] for rate rule [CO_rad/NonDe;O_Csrad] ! Euclidian distance = 2.0 ! family: Disproportionation S(459)+CH3OCO(43)=OCHCO(440)+HCOOCH3(9) 1.810000e+14 0.000 0.000
1273. S(460) + CH3OCO(43) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -81.81
S298 (cal/mol*K) = -4.80
G298 (kcal/mol) = -80.39
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;XH_s_Rrad] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(460)+CH3OCO(43)=OCHCO(440)+HCOOCH3(9) 3.620000e+14 0.000 0.000
1274. S(461) + CH3OCO(43) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -84.79
S298 (cal/mol*K) = -11.62
G298 (kcal/mol) = -81.32
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_Rrad_birad] for rate rule [CO_rad/NonDe;XH_s_Rbirad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation S(461)+CH3OCO(43)=OCHCO(440)+HCOOCH3(9) 1.810000e+14 0.000 0.000
1275. OCCO(450) + C2H5O2(63) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.29
S298 (cal/mol*K) = 1.41
G298 (kcal/mol) = -62.71
! Template reaction: Disproportionation ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(450)+C2H5O2(63)=OCHCO(440)+HCOOCH3(9) 1.698000e+14 0.000 0.000
1276. OCCO(450) + C2H5O2(64) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.9+6.9+6.9
Arrhenius(A=(1.7148e+06,'m^3/(mol*s)'), n=0.199514, Ea=(-0.41901,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -70.94
S298 (cal/mol*K) = 0.85
G298 (kcal/mol) = -71.19
! Template reaction: Disproportionation ! Estimated using template [Y_rad;C/H2/Nd_Rrad] for rate rule [Y_rad;C/H2/Nd_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(450)+C2H5O2(64)=OCHCO(440)+HCOOCH3(9) 1.714799e+12 0.200 -0.100
1277. S(202) + C2H3O2(42) ⇔ OCHCO(440) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.7+4.3+4.8+5.1
Arrhenius(A=(760000,'m^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -12.32
S298 (cal/mol*K) = 1.52
G298 (kcal/mol) = -12.77
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); C2H3O2(42), HCOOCH3(9); ! Estimated using template [CO_sec;C_pri_rad] for rate rule [CO/H/OneDe;C_rad/H2/O] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(202)+C2H3O2(42)=OCHCO(440)+HCOOCH3(9) 7.600000e+11 0.000 7.210
1278. S(202) + CH3OCO(43) ⇔ OCHCO(440) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.4+2.4+3.4+3.8
Arrhenius(A=(181000,'m^3/(mol*s)'), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] Euclidian distance = 2.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -11.96
S298 (cal/mol*K) = 1.14
G298 (kcal/mol) = -12.30
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); CH3OCO(43), HCOOCH3(9); ! Estimated using template [CO_H;CO_rad/NonDe] for rate rule [CO/H/OneDe;CO_rad/NonDe] ! Euclidian distance = 2.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction S(202)+CH3OCO(43)=OCHCO(440)+HCOOCH3(9) 1.810000e+11 0.000 12.920
1279. OCHCO(440) + HCOOCH3(9) ⇔ S(534) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] Euclidian distance = 3.605551275463989 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -0.32
S298 (cal/mol*K) = -36.97
G298 (kcal/mol) = 10.70
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(534); HCOOCH3(9), S(534); ! Estimated using template [R_R;CO_rad] for rate rule [Od_CO-NdH;CO_rad/OneDe] ! Euclidian distance = 3.605551275463989 ! family: R_Addition_MultipleBond OCHCO(440)+HCOOCH3(9)=S(534) 5.200000e+11 0.000 22.450
1280. OCHCO(440) + HCOOCH3(9) ⇔ S(535) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 15.06
S298 (cal/mol*K) = -31.49
G298 (kcal/mol) = 24.45
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(535); HCOOCH3(9), S(535); ! Estimated using template [CO_O;CO_rad] for rate rule [CO-NdH_O;CO_rad/OneDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond OCHCO(440)+HCOOCH3(9)=S(535) 5.200000e+11 0.000 22.450
1281. S(536) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -46.27
S298 (cal/mol*K) = 31.35
G298 (kcal/mol) = -55.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(536), OCHCO(440); S(536), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(536)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1282. S(537) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -80.27
S298 (cal/mol*K) = 29.82
G298 (kcal/mol) = -89.15
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(537), OCHCO(440); S(537), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(537)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1283. S(538) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -55.86
S298 (cal/mol*K) = 40.47
G298 (kcal/mol) = -67.92
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(538), OCHCO(440); S(538), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(538)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1284. S(539) ⇔ OCHCO(440) + HCOOCH3(9) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -142.10
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -150.22
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(539), OCHCO(440); S(539), HCOOCH3(9); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(539)=OCHCO(440)+HCOOCH3(9) 5.000000e+12 0.000 0.000
1285. OCHCO(440) + HCOOCH3(9) ⇔ S(540) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 8.76
S298 (cal/mol*K) = -39.64
G298 (kcal/mol) = 20.58
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(540); HCOOCH3(9), S(540); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_CCO] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(440)+HCOOCH3(9)=S(540) 2.319000e-01 3.416 77.107
1286. OCHCO(440) + HCOOCH3(9) ⇔ S(541) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] Euclidian distance = 1.4142135623730951 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 24.31
S298 (cal/mol*K) = -38.54
G298 (kcal/mol) = 35.79
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(541); HCOOCH3(9), S(541); ! Estimated using template [CO;doublebond] for rate rule [CO_HNd;mb_COC] ! Euclidian distance = 1.4142135623730951 ! family: 2+2_cycloaddition_CO OCHCO(440)+HCOOCH3(9)=S(541) 2.319000e-01 3.416 77.107
1287. S(462) + C2H3O2(42) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.1+4.4+4.9+5.1
Arrhenius(A=(570141,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.41
S298 (cal/mol*K) = -4.27
G298 (kcal/mol) = -60.14
! Template reaction: Disproportionation ! Estimated using template [C_pri_rad;Cdpri_Rrad] for rate rule [C_rad/H2/O;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(462)+C2H3O2(42)=OCHCO(440)+HCOOCH3(9) 5.701410e+11 0.000 6.000
1288. S(462) + CH3OCO(43) ⇔ OCHCO(440) + HCOOCH3(9) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.6+8.6+8.6+8.6
Arrhenius(A=(3.62e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] Euclidian distance = 2.8284271247461903 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -61.05
S298 (cal/mol*K) = -4.65
G298 (kcal/mol) = -59.67
! Template reaction: Disproportionation ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/NonDe;Cdpri_Orad] ! Euclidian distance = 2.8284271247461903 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation S(462)+CH3OCO(43)=OCHCO(440)+HCOOCH3(9) 3.620000e+14 0.000 0.000
1289. S(463) + C2H3O2(42) ⇔ OCHCO(440) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.1+3.0+4.2+5.0
Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.245, Ea=(30.1248,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K'), comment="""Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] Euclidian distance = 1.0 family: H_Abstraction""")
H298 (kcal/mol) = -27.08
S298 (cal/mol*K) = -0.50
G298 (kcal/mol) = -26.93
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); C2H3O2(42), HCOOCH3(9); ! Estimated using template [O/H/OneDeC;C_pri_rad] for rate rule [O/H/OneDeC;C_rad/H2/O] ! Euclidian distance = 1.0 ! family: H_Abstraction S(463)+C2H3O2(42)=OCHCO(440)+HCOOCH3(9) 6.500000e-03 4.245 7.200
1290. S(463) + CH3OCO(43) ⇔ OCHCO(440) + HCOOCH3(9) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) -15.3-4.8-1.0+1.1
Arrhenius(A=(1.58273e-10,'m^3/(mol*s)'), n=4.66333, Ea=(172.883,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] Euclidian distance = 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -26.72
S298 (cal/mol*K) = -0.89
G298 (kcal/mol) = -26.46
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); CH3OCO(43), HCOOCH3(9); ! Estimated using template [O_sec;CO_rad/NonDe] for rate rule [O/H/OneDeC;CO_rad/NonDe] ! Euclidian distance = 2.0 ! family: H_Abstraction S(463)+CH3OCO(43)=OCHCO(440)+HCOOCH3(9) 1.582731e-04 4.663 41.320
1291. OCHCO(440) + HCOOCH3(9) ⇔ S(542) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -36.2-15.5-8.7-5.2
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(395.429,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] Euclidian distance = 3.0 family: R_Addition_MultipleBond Ea raised from 395.0 to 395.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 94.40
S298 (cal/mol*K) = -34.05
G298 (kcal/mol) = 104.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(542); HCOOCH3(9), S(542); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_CO-NdH;O_rad/OneDe] ! Euclidian distance = 3.0 ! family: R_Addition_MultipleBond ! Ea raised from 395.0 to 395.4 kJ/mol to match endothermicity of reaction. OCHCO(440)+HCOOCH3(9)=S(542) 1.300000e+11 0.000 94.510
1292. OCHCO(440) + HCOOCH3(9) ⇔ S(543) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -9.3-2.1+0.3+1.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(138.408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 136.3 to 138.4 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 32.57
S298 (cal/mol*K) = -36.63
G298 (kcal/mol) = 43.48
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(543); HCOOCH3(9), S(543); ! Estimated using template [CO_O;O_rad/OneDe] for rate rule [CO-NdH_O;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 136.3 to 138.4 kJ/mol to match endothermicity of reaction. OCHCO(440)+HCOOCH3(9)=S(543) 1.300000e+11 0.000 33.080
1293. S(544) ⇔ OCHCO(440) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +9.6+10.8+11.1+11.2
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(34.1735,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -106.11
S298 (cal/mol*K) = 31.28
G298 (kcal/mol) = -115.43
! Template reaction: Retroene ! Flux pairs: S(544), HCOOCH3(9); S(544), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(544)=OCHCO(440)+HCOOCH3(9) 6.598280e+17 -1.733 8.168
1294. S(545) ⇔ OCHCO(440) + HCOOCH3(9) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.6+6.2+7.9+8.7
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(116.899,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -35.68
S298 (cal/mol*K) = 30.44
G298 (kcal/mol) = -44.75
! Template reaction: Retroene ! Flux pairs: S(545), HCOOCH3(9); S(545), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(545)=OCHCO(440)+HCOOCH3(9) 3.299140e+17 -1.733 27.940
1295. CH3(36) + S(459) ⇔ CH4(39) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+6.5+6.4+6.4
Arrhenius(A=(1.69258e+07,'m^3/(mol*s)'), n=-0.25, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -61.85
S298 (cal/mol*K) = -4.73
G298 (kcal/mol) = -60.44
! Template reaction: Disproportionation ! Flux pairs: CH3(36), CH4(39); S(459), OCHCO(440); ! Estimated using template [Cs_rad;O_Csrad] for rate rule [C_methyl;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CH3(36)+S(459)=CH4(39)+OCHCO(440) 1.692576e+13 -0.250 0.000
1296. CH3(36) + S(460) ⇔ CH4(39) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +5.9+6.1+6.2+6.2
Arrhenius(A=(6.79429e+06,'m^3/(mol*s)'), n=-0.157081, Ea=(4.79603,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -86.80
S298 (cal/mol*K) = -5.30
G298 (kcal/mol) = -85.22
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;XH_s_Rrad] for rate rule [C_methyl;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+S(460)=CH4(39)+OCHCO(440) 6.794290e+12 -0.157 1.146
1297. CH3(36) + S(461) ⇔ CH4(39) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.8+7.1+7.3
Arrhenius(A=(6.07668,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -89.77
S298 (cal/mol*K) = -12.13
G298 (kcal/mol) = -86.16
! Template reaction: Disproportionation ! Estimated using template [Y_rad;XH_s_Rbirad] for rate rule [C_methyl;XH_s_Rbirad] ! Euclidian distance = 2.0 ! family: Disproportionation CH3(36)+S(461)=CH4(39)+OCHCO(440) 6.076685e+06 1.928 -1.140
1298. CH3(36) + S(202) ⇔ CH4(39) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.9+5.1+6.3+7.2
Arrhenius(A=(7e-08,'cm^3/(mol*s)'), n=6.21, Ea=(6.81574,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;C_methyl] for rate rule [CO/H/OneDe;C_methyl] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -16.94
S298 (cal/mol*K) = 0.63
G298 (kcal/mol) = -17.13
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); CH3(36), CH4(39); ! Estimated using template [CO_sec;C_methyl] for rate rule [CO/H/OneDe;C_methyl] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CH3(36)+S(202)=CH4(39)+OCHCO(440) 7.000000e-08 6.210 1.629
1299. CH3(36) + S(462) ⇔ CH4(39) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.2+5.5+6.0+6.2
Arrhenius(A=(6.70814e+06,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] Euclidian distance = 1.4142135623730951 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -66.04
S298 (cal/mol*K) = -5.16
G298 (kcal/mol) = -64.50
! Template reaction: Disproportionation ! Estimated using template [Cs_rad;Cdpri_Rrad] for rate rule [C_methyl;Cdpri_Orad] ! Euclidian distance = 1.4142135623730951 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH3(36)+S(462)=CH4(39)+OCHCO(440) 6.708136e+12 0.000 6.000
1300. CH3(36) + S(463) ⇔ CH4(39) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +2.1+4.1+4.9+5.4
Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""From training reaction 693 used for O/H/OneDeC;C_methyl Exact match found for rate rule [O/H/OneDeC;C_methyl] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -31.71
S298 (cal/mol*K) = -1.39
G298 (kcal/mol) = -31.29
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); CH3(36), CH4(39); ! From training reaction 693 used for O/H/OneDeC;C_methyl ! Exact match found for rate rule [O/H/OneDeC;C_methyl] ! Euclidian distance = 0 ! family: H_Abstraction CH3(36)+S(463)=CH4(39)+OCHCO(440) 8.200000e+05 1.870 6.620
1301. H(23) + OCHCO(440) ⇔ H2(2) + C2O2(449) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.5+6.7+6.8+6.9
Arrhenius(A=(115717,'m^3/(mol*s)'), n=0.55, Ea=(0.0976267,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_COrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -18.89
S298 (cal/mol*K) = 27.25
G298 (kcal/mol) = -27.02
! Template reaction: Disproportionation ! Flux pairs: OCHCO(440), C2O2(449); H(23), H2(2); ! Estimated using template [H_rad;XH_s_Rrad] for rate rule [H_rad;COpri_COrad] ! Euclidian distance = 2.0 ! family: Disproportionation H(23)+OCHCO(440)=H2(2)+C2O2(449) 1.157174e+11 0.550 0.023
1302. H(23) + OCHCO(440) ⇔ S(459) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""From training reaction 184 used for Od_R;HJ Exact match found for rate rule [Od_R;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -43.22
S298 (cal/mol*K) = -24.70
G298 (kcal/mol) = -35.86
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(459); OCHCO(440), S(459); ! From training reaction 184 used for Od_R;HJ ! Exact match found for rate rule [Od_R;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+OCHCO(440)=S(459) 1.185000e+08 1.630 7.339
1303. H(23) + OCHCO(440) ⇔ S(460) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.3+5.9+6.6+7.0
Arrhenius(A=(92.1383,'m^3/(mol*s)'), n=1.68375, Ea=(21.5685,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -18.27
S298 (cal/mol*K) = -24.12
G298 (kcal/mol) = -11.08
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(460); OCHCO(440), S(460); ! Estimated using an average for rate rule [CO_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+OCHCO(440)=S(460) 9.213829e+07 1.684 5.155
1304. H(23) + OCHCO(440) ⇔ S(202) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.6+5.7+5.2+4.9
Arrhenius(A=(9.10287e+13,'m^3/(mol*s)'), n=-2.74437, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -88.12
S298 (cal/mol*K) = -30.06
G298 (kcal/mol) = -79.17
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(202); H(23), S(202); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_Sp-3R!H=2CCNNOO_3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+OCHCO(440)=S(202) 9.102870e+19 -2.744 0.000
1305. H(23) + OCHCO(440) ⇔ S(461) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +3.3+5.4+6.2+6.7
Arrhenius(A=(1.185e+08,'cm^3/(mol*s)'), n=1.63, Ea=(30.7064,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1700,'K'), comment="""Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.30
S298 (cal/mol*K) = -17.30
G298 (kcal/mol) = -10.14
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(461); OCHCO(440), S(461); ! Estimated using template [Od_R;HJ] for rate rule [Od_Cdd;HJ] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond H(23)+OCHCO(440)=S(461) 1.185000e+08 1.630 7.339
1306. H(23) + OCHCO(440) ⇔ S(462) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.0+6.1+6.9+7.3
Arrhenius(A=(1.94505e+06,'m^3/(mol*s)'), n=0.615377, Ea=(38.181,'kJ/mol'), T0=(1,'K'), Tmin=(303.03,'K'), Tmax=(2000,'K'), comment="""From training reaction 188 used for Ck_O;HJ Exact match found for rate rule [Ck_O;HJ] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -39.03
S298 (cal/mol*K) = -24.27
G298 (kcal/mol) = -31.80
! Template reaction: R_Addition_MultipleBond ! Flux pairs: H(23), S(462); OCHCO(440), S(462); ! From training reaction 188 used for Ck_O;HJ ! Exact match found for rate rule [Ck_O;HJ] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond H(23)+OCHCO(440)=S(462) 1.945052e+12 0.615 9.125
1307. H(23) + OCHCO(440) ⇔ S(463) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.4+7.4+7.5
Arrhenius(A=(2.80515e+06,'m^3/(mol*s)'), n=0.314888, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -73.36
S298 (cal/mol*K) = -28.03
G298 (kcal/mol) = -65.00
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(463); H(23), S(463); ! BM rule fitted to 2 training reactions at node Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_1R->H_N-2R->S_N-2CHNO->H_N-2CNO-inRing_Ext-2CNO-R_N-Sp-3R!H=2CCNNOO_2CNO->O_N-3R!H->O] ! Euclidian distance = 0 ! family: R_Recombination H(23)+OCHCO(440)=S(463) 2.805150e+12 0.315 0.000
1308. HCO(31) + OCHCO(440) ⇔ CO(3) + S(202) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;HCO] for rate rule [CO_rad/OneDe;HCO] Euclidian distance = 2.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -72.35
S298 (cal/mol*K) = -7.65
G298 (kcal/mol) = -70.07
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(31), CO(3); OCHCO(440), S(202); ! Estimated using template [CO_rad;HCO] for rate rule [CO_rad/OneDe;HCO] ! Euclidian distance = 2.0 ! family: CO_Disproportionation HCO(31)+OCHCO(440)=CO(3)+S(202) 1.800000e+13 0.000 0.000
1309. HCO(31) + OCHCO(440) ⇔ CH2O(6) + C2O2(449) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_COrad] Euclidian distance = 2.0 family: Disproportionation""")
H298 (kcal/mol) = -3.11
S298 (cal/mol*K) = 23.46
G298 (kcal/mol) = -10.10
! Template reaction: Disproportionation ! Flux pairs: OCHCO(440), C2O2(449); HCO(31), CH2O(6); ! Estimated using template [CO_pri_rad;XH_s_Rrad] for rate rule [CO_pri_rad;COpri_COrad] ! Euclidian distance = 2.0 ! family: Disproportionation HCO(31)+OCHCO(440)=CH2O(6)+C2O2(449) 1.810000e+14 0.000 0.000
1310. CO(438) + S(459) ⇔ HCO(31) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.0+7.0+7.0
Arrhenius(A=(1.04587e+07,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -105.99
S298 (cal/mol*K) = -5.91
G298 (kcal/mol) = -104.23
! Template reaction: Disproportionation ! Flux pairs: CO(438), OCHCO(440); S(459), HCO(31); ! Estimated using template [Y_1centerbirad;O_Csrad] for rate rule [CO_birad_triplet;O_Csrad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(438)+S(459)=HCO(31)+OCHCO(440) 1.045868e+13 0.000 0.000
1311. CO(438) + S(460) ⇔ HCO(31) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.1+7.2+7.3+7.4
Arrhenius(A=(138512,'m^3/(mol*s)'), n=0.677083, Ea=(-0.978591,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;XH_s_Rrad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -130.94
S298 (cal/mol*K) = -6.48
G298 (kcal/mol) = -129.01
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;XH_s_Rrad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(438)+S(460)=HCO(31)+OCHCO(440) 1.385121e+11 0.677 -0.234
1312. CO(438) + S(461) ⇔ HCO(31) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.0+7.2+7.4+7.6
Arrhenius(A=(330,'m^3/(mol*s)'), n=1.5, Ea=(-3.72376,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] Euclidian distance = 1.0 family: Disproportionation""")
H298 (kcal/mol) = -133.91
S298 (cal/mol*K) = -13.31
G298 (kcal/mol) = -129.95
! Template reaction: Disproportionation ! Estimated using template [Y_1centerbirad;XH_s_Rbirad] for rate rule [CO_birad_triplet;XH_s_Rbirad] ! Euclidian distance = 1.0 ! family: Disproportionation CO(438)+S(461)=HCO(31)+OCHCO(440) 3.300000e+08 1.500 -0.890
1313. CH2O(439) + OCCO(450) ⇔ HCO(31) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -62.31
S298 (cal/mol*K) = -0.10
G298 (kcal/mol) = -62.28
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CH2O(439)+OCCO(450)=HCO(31)+OCHCO(440) 1.215337e+07 1.928 -1.140
1314. CO(438) + S(202) ⇔ HCO(31) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.3+6.7+6.8+6.9
Arrhenius(A=(1.16e+07,'m^3/(mol*s)'), n=0, Ea=(7.56467,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_sec;Y_1centerbirad] for rate rule [CO/H/OneDe;Y_1centerbirad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 2.0 family: H_Abstraction""")
H298 (kcal/mol) = -61.09
S298 (cal/mol*K) = -0.55
G298 (kcal/mol) = -60.92
! Template reaction: H_Abstraction ! Flux pairs: S(202), OCHCO(440); CO(438), HCO(31); ! Estimated using template [CO_sec;Y_1centerbirad] for rate rule [CO/H/OneDe;Y_1centerbirad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 2.0 ! family: H_Abstraction CO(438)+S(202)=HCO(31)+OCHCO(440) 1.160000e+13 0.000 1.808
1315. HCO(31) + OCHCO(440) ⇔ S(546) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_R;CO_pri_rad] Euclidian distance = 1.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -20.73
S298 (cal/mol*K) = -34.43
G298 (kcal/mol) = -10.47
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(546); OCHCO(440), S(546); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_R;CO_pri_rad] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(440)=S(546) 5.200000e+11 0.000 22.450
1316. HCO(31) + OCHCO(440) ⇔ S(547) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO_O;CO_pri_rad] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.94
S298 (cal/mol*K) = -30.17
G298 (kcal/mol) = 6.05
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(547); OCHCO(440), S(547); ! Estimated using an average for rate rule [CO_O;CO_pri_rad] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(440)=S(547) 5.200000e+11 0.000 22.450
1317. HCO(31) + OCHCO(440) ⇔ S(548) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.3+7.3+7.3+7.3
Arrhenius(A=(1.81e+07,'m^3/(mol*s)'), n=-1.42812e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -66.56
S298 (cal/mol*K) = -38.20
G298 (kcal/mol) = -55.17
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(548); HCO(31), S(548); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_N-5R!H->C] ! Euclidian distance = 0 ! family: R_Recombination HCO(31)+OCHCO(440)=S(548) 1.810000e+13 -0.000 0.000
1318. HCO(31) + OCHCO(440) ⇔ CO(3) + S(463) CO_Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+6.7+6.3+6.0
Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(9.85332,'kJ/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K'), comment="""Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] Euclidian distance = 1.0 family: CO_Disproportionation""")
H298 (kcal/mol) = -57.58
S298 (cal/mol*K) = -5.62
G298 (kcal/mol) = -55.91
! Template reaction: CO_Disproportionation ! Flux pairs: HCO(31), CO(3); OCHCO(440), S(463); ! Estimated using template [O_sec_rad;HCO] for rate rule [O_rad/OneDe;HCO] ! Euclidian distance = 1.0 ! family: CO_Disproportionation HCO(31)+OCHCO(440)=CO(3)+S(463) 1.240000e+23 -3.290 2.355
1319. CO(438) + S(462) ⇔ HCO(31) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.8+5.6+5.9+6.0
Arrhenius(A=(188286,'m^3/(mol*s)'), n=0.338542, Ea=(13.1436,'kJ/mol'), T0=(1,'K'), comment="""Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] + [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;Cdpri_Orad] Euclidian distance = 2.23606797749979 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -110.18
S298 (cal/mol*K) = -6.34
G298 (kcal/mol) = -108.29
! Template reaction: Disproportionation ! Estimated using average of templates [Y_rad_birad_trirad_quadrad;Cdpri_Rrad] + [Y_1centerbirad;XH_s_Rrad] for rate rule [CO_birad_triplet;Cdpri_Orad] ! Euclidian distance = 2.23606797749979 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation CO(438)+S(462)=HCO(31)+OCHCO(440) 1.882863e+11 0.339 3.141
1320. CO(438) + S(463) ⇔ HCO(31) + OCHCO(440) H_Abstraction
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.4+6.7
Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K'), comment="""Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] Euclidian distance = 0 family: H_Abstraction""")
H298 (kcal/mol) = -75.85
S298 (cal/mol*K) = -2.57
G298 (kcal/mol) = -75.08
! Template reaction: H_Abstraction ! Flux pairs: S(463), OCHCO(440); CO(438), HCO(31); ! Estimated using an average for rate rule [O/H/OneDeC;Y_1centerbirad] ! Euclidian distance = 0 ! family: H_Abstraction CO(438)+S(463)=HCO(31)+OCHCO(440) 1.700000e+08 1.500 4.130
1321. HCO(31) + OCHCO(440) ⇔ S(549) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -19.98
S298 (cal/mol*K) = -35.59
G298 (kcal/mol) = -9.37
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(549); OCHCO(440), S(549); ! Estimated using template [R_R;CO_pri_rad] for rate rule [Od_Cdd;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(440)=S(549) 5.200000e+11 0.000 22.450
1322. HCO(31) + OCHCO(440) ⇔ S(550) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(5.2e+11,'cm^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [Cd_R;CO_pri_rad] for rate rule [Ck_O;CO_pri_rad] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.21
S298 (cal/mol*K) = -42.18
G298 (kcal/mol) = -4.64
! Template reaction: R_Addition_MultipleBond ! Flux pairs: HCO(31), S(550); OCHCO(440), S(550); ! Estimated using template [Cd_R;CO_pri_rad] for rate rule [Ck_O;CO_pri_rad] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond HCO(31)+OCHCO(440)=S(550) 5.200000e+11 0.000 22.450
1323. HCO(31) + OCHCO(440) ⇔ S(551) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.0+6.1+6.1+6.2
Arrhenius(A=(106477,'m^3/(mol*s)'), n=0.348287, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0108230153501, var=2.70964383578, Tref=1000.0, N=19, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R Total Standard Deviation in ln(k): 3.32718707999 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -67.68
S298 (cal/mol*K) = -42.40
G298 (kcal/mol) = -55.04
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(551); HCO(31), S(551); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R ! Total Standard Deviation in ln(k): 3.32718707999 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R] ! Euclidian distance = 0 ! family: R_Recombination HCO(31)+OCHCO(440)=S(551) 1.064770e+11 0.348 0.000
1324. S(552) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -72.48
S298 (cal/mol*K) = 20.56
G298 (kcal/mol) = -78.61
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(552), OCHCO(440); S(552), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(552)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1325. S(553) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.99
S298 (cal/mol*K) = 29.12
G298 (kcal/mol) = -68.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(553), OCHCO(440); S(553), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(553)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1326. S(554) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -90.59
S298 (cal/mol*K) = 30.36
G298 (kcal/mol) = -99.64
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(554), OCHCO(440); S(554), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(554)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1327. OCHCO(440) + OCHCO(440) ⇔ S(555) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [CO;mb_CO] Euclidian distance = 0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 51.32
S298 (cal/mol*K) = -39.52
G298 (kcal/mol) = 63.10
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(555); OCHCO(440), S(555); ! Estimated using an average for rate rule [CO;mb_CO] ! Euclidian distance = 0 ! family: 2+2_cycloaddition_CO OCHCO(440)+OCHCO(440)=S(555) 1.159500e-01 3.416 77.107
1328. OCHCO(440) + OCHCO(440) ⇔ S(556) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.4-13.5-7.3-4.1
Arrhenius(A=(1.1595e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_OC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -8.33
S298 (cal/mol*K) = -41.25
G298 (kcal/mol) = 3.97
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(556); OCHCO(440), S(556); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_OC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(440)+OCHCO(440)=S(556) 1.159500e-01 3.416 77.107
1329. OCHCO(440) + OCHCO(440) ⇔ C2O2(449) + S(202) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+8.3+8.3+8.3
Arrhenius(A=(1.81e+08,'m^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/OneDe;COpri_COrad] Euclidian distance = 2.8284271247461903 family: Disproportionation""")
H298 (kcal/mol) = -2.81
S298 (cal/mol*K) = 20.80
G298 (kcal/mol) = -9.01
! Template reaction: Disproportionation ! Flux pairs: OCHCO(440), C2O2(449); OCHCO(440), S(202); ! Estimated using template [CO_rad;XH_s_Rrad] for rate rule [CO_rad/OneDe;COpri_COrad] ! Euclidian distance = 2.8284271247461903 ! family: Disproportionation OCHCO(440)+OCHCO(440)=C2O2(449)+S(202) 1.810000e+14 0.000 0.000
1330. OCCO(450) + S(459) ⇔ OCHCO(440) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.2+8.2+8.2+8.2
Arrhenius(A=(1.698e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(298,'K'), comment="""From training reaction 57 used for Y_rad;O_Csrad Exact match found for rate rule [Y_rad;O_Csrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -29.38
S298 (cal/mol*K) = 3.29
G298 (kcal/mol) = -30.36
! Template reaction: Disproportionation ! Flux pairs: OCCO(450), OCHCO(440); S(459), OCHCO(440); ! From training reaction 57 used for Y_rad;O_Csrad ! Exact match found for rate rule [Y_rad;O_Csrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(450)+S(459)=OCHCO(440)+OCHCO(440) 1.698000e+14 0.000 0.000
1331. OCCO(450) + S(460) ⇔ OCHCO(440) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.0+7.2+7.3
Arrhenius(A=(264401,'m^3/(mol*s)'), n=0.573402, Ea=(1.80715,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rrad] Euclidian distance = 0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -54.33
S298 (cal/mol*K) = 2.72
G298 (kcal/mol) = -55.14
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rrad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(450)+S(460)=OCHCO(440)+OCHCO(440) 2.644013e+11 0.573 0.432
1332. OCCO(450) + S(461) ⇔ OCHCO(440) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+7.1+7.4+7.6
Arrhenius(A=(12.1534,'m^3/(mol*s)'), n=1.92811, Ea=(-4.76984,'kJ/mol'), T0=(1,'K'), comment="""Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Disproportionation""")
H298 (kcal/mol) = -57.30
S298 (cal/mol*K) = -4.11
G298 (kcal/mol) = -56.08
! Template reaction: Disproportionation ! Estimated using an average for rate rule [Y_rad;XH_s_Rbirad] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Disproportionation OCCO(450)+S(461)=OCHCO(440)+OCHCO(440) 1.215337e+07 1.928 -1.140
1333. OCHCO(440) + OCHCO(440) ⇔ S(557) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_R;CO_rad/OneDe] Euclidian distance = 2.23606797749979 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -17.30
S298 (cal/mol*K) = -36.07
G298 (kcal/mol) = -6.55
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(557); OCHCO(440), S(557); ! Estimated using template [R_R;CO_rad] for rate rule [Od_R;CO_rad/OneDe] ! Euclidian distance = 2.23606797749979 ! family: R_Addition_MultipleBond OCHCO(440)+OCHCO(440)=S(557) 5.200000e+11 0.000 22.450
1334. OCHCO(440) + OCHCO(440) ⇔ S(558) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO_O;CO_rad] for rate rule [CO_O;CO_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -2.73
S298 (cal/mol*K) = -32.52
G298 (kcal/mol) = 6.96
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(558); OCHCO(440), S(558); ! Estimated using template [CO_O;CO_rad] for rate rule [CO_O;CO_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond OCHCO(440)+OCHCO(440)=S(558) 5.200000e+11 0.000 22.450
1335. OCHCO(440) + OCHCO(440) ⇔ S(559) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.8+6.8+6.8+6.8
Arrhenius(A=(6.05e+06,'m^3/(mol*s)'), n=-1.37127e-07, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -62.98
S298 (cal/mol*K) = -37.77
G298 (kcal/mol) = -51.73
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(559); OCHCO(440), S(559); ! BM rule fitted to 2 training reactions at node ! Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_N-1COS->O_1CS->C_N-1C-inRing_Ext-2R-R_Ext-2R-R_3R!H->O_Ext-1C-R_5R!H->C_Ext-1C-R_N-6R!H->C] ! Euclidian distance = 0 ! family: R_Recombination OCHCO(440)+OCHCO(440)=S(559) 6.050000e+12 -0.000 0.000
1336. S(560) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -32.47
S298 (cal/mol*K) = 29.53
G298 (kcal/mol) = -41.27
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(560), OCHCO(440); S(560), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(560)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1337. S(561) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -59.99
S298 (cal/mol*K) = 29.12
G298 (kcal/mol) = -68.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(561), OCHCO(440); S(561), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(561)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1338. S(562) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -38.88
S298 (cal/mol*K) = 39.57
G298 (kcal/mol) = -50.67
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(562), OCHCO(440); S(562), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(562)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1339. S(563) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -111.64
S298 (cal/mol*K) = 27.27
G298 (kcal/mol) = -119.77
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(563), OCHCO(440); S(563), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(563)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1340. OCHCO(440) + OCHCO(440) ⇔ S(564) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = -9.36
S298 (cal/mol*K) = -37.54
G298 (kcal/mol) = 1.82
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(564); OCHCO(440), S(564); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_CCO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(440)+OCHCO(440)=S(564) 2.319000e-01 3.416 77.107
1341. OCHCO(440) + OCHCO(440) ⇔ S(565) 2+2_cycloaddition_CO
T/[K] 500100015002000
log10(k/[mole,m,s]) -31.1-13.2-7.0-3.8
Arrhenius(A=(2.319e-07,'m^3/(mol*s)'), n=3.416, Ea=(322.616,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [CO;doublebond] for rate rule [CO;mb_COC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CO""")
H298 (kcal/mol) = 6.51
S298 (cal/mol*K) = -39.57
G298 (kcal/mol) = 18.31
! Template reaction: 2+2_cycloaddition_CO ! Flux pairs: OCHCO(440), S(565); OCHCO(440), S(565); ! Estimated using template [CO;doublebond] for rate rule [CO;mb_COC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CO OCHCO(440)+OCHCO(440)=S(565) 2.319000e-01 3.416 77.107
1342. OCHCO(440) + OCHCO(440) ⇔ C2O2(449) + S(463) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +1.1+4.2+5.4+6.0
Arrhenius(A=(25.7788,'m^3/(mol*s)'), n=1.79333, Ea=(49.1154,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_COrad] Euclidian distance = 2.23606797749979 family: Disproportionation Ea raised from -4.5 to 49.1 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 11.95
S298 (cal/mol*K) = 22.82
G298 (kcal/mol) = 5.15
! Template reaction: Disproportionation ! Flux pairs: OCHCO(440), C2O2(449); OCHCO(440), S(463); ! Estimated using template [O_sec_rad;XH_s_Rrad] for rate rule [O_rad/OneDe;COpri_COrad] ! Euclidian distance = 2.23606797749979 ! family: Disproportionation ! Ea raised from -4.5 to 49.1 kJ/mol to match endothermicity of reaction. OCHCO(440)+OCHCO(440)=C2O2(449)+S(463) 2.577884e+07 1.793 11.739
1343. OCCO(450) + S(462) ⇔ OCHCO(440) + OCHCO(440) Disproportionation
T/[K] 500100015002000
log10(k/[mole,m,s]) +4.5+5.8+6.3+6.5
Arrhenius(A=(1.39212e+07,'m^3/(mol*s)'), n=0, Ea=(25.104,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] Euclidian distance = 1.0 Multiplied by reaction path degeneracy 4.0 family: Disproportionation""")
H298 (kcal/mol) = -33.57
S298 (cal/mol*K) = 2.86
G298 (kcal/mol) = -34.42
! Template reaction: Disproportionation ! Estimated using template [Y_rad;Cdpri_Rrad] for rate rule [Y_rad;Cdpri_Orad] ! Euclidian distance = 1.0 ! Multiplied by reaction path degeneracy 4.0 ! family: Disproportionation OCCO(450)+S(462)=OCHCO(440)+OCHCO(440) 1.392125e+13 0.000 6.000
1344. OCHCO(440) + OCHCO(440) ⇔ S(566) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -23.5-9.3-4.6-2.3
Arrhenius(A=(6.5e+10,'cm^3/(mol*s)'), n=0, Ea=(270.571,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_R;O_rad/OneDe] Euclidian distance = 1.0 family: R_Addition_MultipleBond Ea raised from 267.5 to 270.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 63.95
S298 (cal/mol*K) = -34.08
G298 (kcal/mol) = 74.10
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(566); OCHCO(440), S(566); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_R;O_rad/OneDe] ! Euclidian distance = 1.0 ! family: R_Addition_MultipleBond ! Ea raised from 267.5 to 270.6 kJ/mol to match endothermicity of reaction. OCHCO(440)+OCHCO(440)=S(566) 6.500000e+10 0.000 64.668
1345. OCHCO(440) + OCHCO(440) ⇔ S(567) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.2+2.0+3.0+3.5
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(60.12,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using an average for rate rule [CO_O;O_rad/OneDe] Euclidian distance = 0 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = 12.29
S298 (cal/mol*K) = -35.93
G298 (kcal/mol) = 23.00
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(567); OCHCO(440), S(567); ! Estimated using an average for rate rule [CO_O;O_rad/OneDe] ! Euclidian distance = 0 ! family: R_Addition_MultipleBond OCHCO(440)+OCHCO(440)=S(567) 1.300000e+11 0.000 14.369
1346. OCHCO(440) + OCHCO(440) ⇔ S(568) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.1+0.8+2.4+3.3
Arrhenius(A=(520000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -16.38
S298 (cal/mol*K) = -37.23
G298 (kcal/mol) = -5.29
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(568); OCHCO(440), S(568); ! Estimated using template [R_R;CO_rad] for rate rule [Od_Cdd;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OCHCO(440)+OCHCO(440)=S(568) 5.200000e+11 0.000 22.450
1347. OCHCO(440) + OCHCO(440) ⇔ S(569) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -4.4+0.5+2.1+3.0
Arrhenius(A=(260000,'m^3/(mol*s)'), n=0, Ea=(93.9308,'kJ/mol'), T0=(1,'K'), comment="""Estimated using template [Cd_R;CO_rad] for rate rule [Ck_O;CO_rad/OneDe] Euclidian distance = 2.8284271247461903 family: R_Addition_MultipleBond""")
H298 (kcal/mol) = -15.60
S298 (cal/mol*K) = -44.54
G298 (kcal/mol) = -2.32
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(569); OCHCO(440), S(569); ! Estimated using template [Cd_R;CO_rad] for rate rule [Ck_O;CO_rad/OneDe] ! Euclidian distance = 2.8284271247461903 ! family: R_Addition_MultipleBond OCHCO(440)+OCHCO(440)=S(569) 2.600000e+11 0.000 22.450
1348. OCHCO(440) + OCHCO(440) ⇔ S(570) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) +6.2+6.2+6.2+6.2
Arrhenius(A=(1.505e+06,'m^3/(mol*s)'), n=1.79841e-08, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O] Euclidian distance = 0 family: R_Recombination""")
H298 (kcal/mol) = -64.08
S298 (cal/mol*K) = -44.04
G298 (kcal/mol) = -50.95
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(570); OCHCO(440), S(570); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Ext-2R-R_4R!H->O] ! Euclidian distance = 0 ! family: R_Recombination OCHCO(440)+OCHCO(440)=S(570) 1.505000e+12 0.000 0.000
1349. S(571) ⇔ OCHCO(440) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.9+10.0+10.6+10.8
Arrhenius(A=(6.59828e+17,'s^-1'), n=-1.73308, Ea=(49.8147,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -88.04
S298 (cal/mol*K) = 27.75
G298 (kcal/mol) = -96.31
! Template reaction: Retroene ! Flux pairs: S(571), OCHCO(440); S(571), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(571)=OCHCO(440)+OCHCO(440) 6.598280e+17 -1.733 11.906
1350. S(572) ⇔ OCHCO(440) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -3.9+4.0+6.4+7.6
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(159.918,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -11.43
S298 (cal/mol*K) = 30.17
G298 (kcal/mol) = -20.42
! Template reaction: Retroene ! Flux pairs: S(572), OCHCO(440); S(572), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(572)=OCHCO(440)+OCHCO(440) 3.299140e+17 -1.733 38.221
1351. S(573) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +8.3+10.5+11.2+11.6
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(41.8222,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission Ea raised from 0.0 to 41.8 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 10.61
S298 (cal/mol*K) = 45.42
G298 (kcal/mol) = -2.93
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(573), OCHCO(440); S(573), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission ! Ea raised from 0.0 to 41.8 kJ/mol to match endothermicity of reaction. S(573)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 9.996
1352. S(574) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -49.42
S298 (cal/mol*K) = 33.52
G298 (kcal/mol) = -59.41
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(574), OCHCO(440); S(574), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(574)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1353. S(575) ⇔ OCHCO(440) + OCHCO(440) 1,4_Linear_birad_scission
T/[K] 500100015002000
log10(k/[mole,m,s]) +12.7+12.7+12.7+12.7
Arrhenius(A=(5e+12,'s^-1'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Exact match found for rate rule [RJJ] Euclidian distance = 0 family: 1,4_Linear_birad_scission""")
H298 (kcal/mol) = -132.69
S298 (cal/mol*K) = 24.19
G298 (kcal/mol) = -139.90
! Template reaction: 1,4_Linear_birad_scission ! Flux pairs: S(575), OCHCO(440); S(575), OCHCO(440); ! Exact match found for rate rule [RJJ] ! Euclidian distance = 0 ! family: 1,4_Linear_birad_scission S(575)=OCHCO(440)+OCHCO(440) 5.000000e+12 0.000 0.000
1354. OCHCO(440) + OCHCO(440) ⇔ S(576) 2+2_cycloaddition_CCO
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-5.0-1.8-0.2
Arrhenius(A=(3.46e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CCO;doublebond] for rate rule [CCO;mb_CCO] Euclidian distance = 1.0 family: 2+2_cycloaddition_CCO""")
H298 (kcal/mol) = 22.87
S298 (cal/mol*K) = -39.38
G298 (kcal/mol) = 34.61
! Template reaction: 2+2_cycloaddition_CCO ! Flux pairs: OCHCO(440), S(576); OCHCO(440), S(576); ! Estimated using template [CCO;doublebond] for rate rule [CCO;mb_CCO] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CCO OCHCO(440)+OCHCO(440)=S(576) 3.460000e+10 0.000 43.720
1355. OCHCO(440) + OCHCO(440) ⇔ S(577) 2+2_cycloaddition_CCO
T/[K] 500100015002000
log10(k/[mole,m,s]) -14.6-5.0-1.8-0.2
Arrhenius(A=(3.46e+10,'cm^3/(mol*s)'), n=0, Ea=(182.924,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [CCO;doublebond] for rate rule [CCO;mb_COC] Euclidian distance = 1.0 family: 2+2_cycloaddition_CCO""")
H298 (kcal/mol) = 18.00
S298 (cal/mol*K) = -41.54
G298 (kcal/mol) = 30.38
! Template reaction: 2+2_cycloaddition_CCO ! Flux pairs: OCHCO(440), S(577); OCHCO(440), S(577); ! Estimated using template [CCO;doublebond] for rate rule [CCO;mb_COC] ! Euclidian distance = 1.0 ! family: 2+2_cycloaddition_CCO OCHCO(440)+OCHCO(440)=S(577) 3.460000e+10 0.000 43.720
1356. OCHCO(440) + OCHCO(440) ⇔ S(578) R_Addition_MultipleBond
T/[K] 500100015002000
log10(k/[mole,m,s]) -32.4-13.7-7.4-4.3
Arrhenius(A=(1.3e+11,'cm^3/(mol*s)'), n=0, Ea=(359.336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] Euclidian distance = 2.0 family: R_Addition_MultipleBond Ea raised from 355.6 to 359.3 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 84.99
S298 (cal/mol*K) = -31.00
G298 (kcal/mol) = 94.23
! Template reaction: R_Addition_MultipleBond ! Flux pairs: OCHCO(440), S(578); OCHCO(440), S(578); ! Estimated using template [R_R;O_rad/OneDe] for rate rule [Od_Cdd;O_rad/OneDe] ! Euclidian distance = 2.0 ! family: R_Addition_MultipleBond ! Ea raised from 355.6 to 359.3 kJ/mol to match endothermicity of reaction. OCHCO(440)+OCHCO(440)=S(578) 1.300000e+11 0.000 85.883
1357. OCHCO(440) + OCHCO(440) ⇔ S(579) R_Recombination
T/[K] 500100015002000
log10(k/[mole,m,s]) -10.7-2.4+0.4+1.8
Arrhenius(A=(905000,'m^3/(mol*s)'), n=-5.80997e-08, Ea=(159.605,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.1368631905, Tref=1000.0, N=1, correlation='Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C Total Standard Deviation in ln(k): 11.5401827615 Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] Euclidian distance = 0 family: R_Recombination Ea raised from 156.1 to 159.6 kJ/mol to match endothermicity of reaction.""")
H298 (kcal/mol) = 37.30
S298 (cal/mol*K) = -37.80
G298 (kcal/mol) = 48.56
! Template reaction: R_Recombination ! Flux pairs: OCHCO(440), S(579); OCHCO(440), S(579); ! BM rule fitted to 2 training reactions at node Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C ! Total Standard Deviation in ln(k): 11.5401827615 ! Exact match found for rate rule [Root_N-1R->H_N-1CNOS->N_1COS->O_Ext-1O-R_Ext-2R-R_Sp-4R!H-2R_N-2R->C] ! Euclidian distance = 0 ! family: R_Recombination ! Ea raised from 156.1 to 159.6 kJ/mol to match endothermicity of reaction. OCHCO(440)+OCHCO(440)=S(579) 9.050000e+11 -0.000 38.146
1358. S(580) ⇔ OCHCO(440) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +7.2+9.5+10.1+10.4
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(53.5357,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -84.27
S298 (cal/mol*K) = 28.82
G298 (kcal/mol) = -92.86
! Template reaction: Retroene ! Flux pairs: S(580), OCHCO(440); S(580), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(580)=OCHCO(440)+OCHCO(440) 3.299140e+17 -1.733 12.795
1359. S(581) ⇔ OCHCO(440) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) +0.4+5.6+7.5+8.5
Arrhenius(A=(185531,'s^-1'), n=1.69565, Ea=(90.8115,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -32.62
S298 (cal/mol*K) = 30.66
G298 (kcal/mol) = -41.75
! Template reaction: Retroene ! Flux pairs: S(581), OCHCO(440); S(581), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! family: Retroene S(581)=OCHCO(440)+OCHCO(440) 1.855310e+05 1.696 21.704
1360. S(582) ⇔ OCHCO(440) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -1.5+5.1+7.2+8.2
Arrhenius(A=(3.29914e+17,'s^-1'), n=-1.73308, Ea=(137.465,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16692063000437535, var=8.814681701569807, Tref=1000.0, N=65, correlation='Root',), comment="""BM rule fitted to 2 training reactions at node Root Total Standard Deviation in ln(k): 6.371362717619001 Exact match found for rate rule [Root] Euclidian distance = 0 family: Retroene""")
H298 (kcal/mol) = -23.53
S298 (cal/mol*K) = 30.05
G298 (kcal/mol) = -32.49
! Template reaction: Retroene ! Flux pairs: S(582), OCHCO(440); S(582), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root ! Total Standard Deviation in ln(k): 6.371362717619001 ! Exact match found for rate rule [Root] ! Euclidian distance = 0 ! family: Retroene S(582)=OCHCO(440)+OCHCO(440) 3.299140e+17 -1.733 32.855
1361. S(583) ⇔ OCHCO(440) + OCHCO(440) Retroene
T/[K] 500100015002000
log10(k/[mole,m,s]) -0.5+5.3+7.4+8.5
Arrhenius(A=(371062,'s^-1'), n=1.69565, Ea=(101.715,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, correlation='Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O Total Standard Deviation in ln(k): 11.540182761524994 Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] Euclidian distance = 0 Multiplied by reaction path degeneracy 2.0 family: Retroene""")
H298 (kcal/mol) = -25.89
S298 (cal/mol*K) = 32.13
G298 (kcal/mol) = -35.46
! Template reaction: Retroene ! Flux pairs: S(583), OCHCO(440); S(583), OCHCO(440); ! BM rule fitted to 2 training reactions at node Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O ! Total Standard Deviation in ln(k): 11.540182761524994 ! Exact match found for rate rule [Root_N-1R!H->C_N-3R!H-inRing_N-5R!H->O] ! Euclidian distance = 0 ! Multiplied by reaction path degeneracy 2.0 ! family: Retroene S(583)=OCHCO(440)+OCHCO(440) 3.710620e+05 1.696 24.311